N-[(Z)-(3-methoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide;N-[(E)-1-naphthalen-2-ylethylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;N-[(Z)-(2-nitrophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

C54H51N13O6 — CID 172950340

IUPACN-[(Z)-(3-methoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide;N-[(E)-1-naphthalen-2-ylethylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;N-[(Z)-(2-nitrophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1n[nH]c2c1CCCC2)c1ccc2ccccc2c1.COc1cccc(/C=N\NC(=O)c2n[nH]c3c2CCC3)c1.O=C(N/N=C\c1ccccc1[N+](=O)[O-])c1[nH]nc2c1CCc1ccccc1-2
InChIInChI=1S/C20H20N4O.C19H15N5O3.C15H16N4O2/c1-13(15-11-10-14-6-2-3-7-16(14)12-15)21-24-20(25)19-17-8-4-5-9-18(17)22-23-19;25-19(23-20-11-13-6-2-4-8-16(13)24(26)27)18-15-10-9-12-5-1-3-7-14(12)17(15)21-22-18;1-21-11-5-2-4-10(8-11)9-16-19-15(20)14-12-6-3-7-13(12)17-18-14/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H,22,23)(H,24,25);1-8,11H,9-10H2,(H,21,22)(H,23,25);2,4-5,8-9H,3,6-7H2,1H3,(H,17,18)(H,19,20)/b21-13+;20-11-;16-9-
InChIKeyGYAJYXUWHRQKFB-BXPFHOTHSA-N
MW978.09 g/mol
LogP8.11
Rot. Bonds11

About N-[(Z)-(3-methoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide;N-[(E)-1-naphthalen-2-ylethylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;N-[(Z)-(2-nitrophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

N-[(Z)-(3-methoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide;N-[(E)-1-naphthalen-2-ylethylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;N-[(Z)-(2-nitrophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (PubChem CID 172950340) has the molecular formula C54H51N13O6 and a molecular weight of 978.09 g/mol. Its IUPAC name is N-[(Z)-(3-methoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide;N-[(E)-1-naphthalen-2-ylethylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;N-[(Z)-(2-nitrophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-methoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide;N-[(E)-1-naphthalen-2-ylethylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;N-[(Z)-(2-nitrophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
PubChem CID172950340
Molecular FormulaC54H51N13O6
Molecular Weight978.09 g/mol
Exact Mass977.41
IUPAC NameN-[(Z)-(3-methoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide;N-[(E)-1-naphthalen-2-ylethylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;N-[(Z)-(2-nitrophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1n[nH]c2c1CCCC2)c1ccc2ccccc2c1.COc1cccc(/C=N\NC(=O)c2n[nH]c3c2CCC3)c1.O=C(N/N=C\c1ccccc1[N+](=O)[O-])c1[nH]nc2c1CCc1ccccc1-2
InChIInChI=1S/C20H20N4O.C19H15N5O3.C15H16N4O2/c1-13(15-11-10-14-6-2-3-7-16(14)12-15)21-24-20(25)19-17-8-4-5-9-18(17)22-23-19;25-19(23-20-11-13-6-2-4-8-16(13)24(26)27)18-15-10-9-12-5-1-3-7-14(12)17(15)21-22-18;1-21-11-5-2-4-10(8-11)9-16-19-15(20)14-12-6-3-7-13(12)17-18-14/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H,22,23)(H,24,25);1-8,11H,9-10H2,(H,21,22)(H,23,25);2,4-5,8-9H,3,6-7H2,1H3,(H,17,18)(H,19,20)/b21-13+;20-11-;16-9-
InChIKeyGYAJYXUWHRQKFB-BXPFHOTHSA-N
XLogP8.11
TPSA262.79 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500978.09
LogP ≤ 58.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-methoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide;N-[(E)-1-naphthalen-2-ylethylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;N-[(Z)-(2-nitrophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The IUPAC name of N-[(Z)-(3-methoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide;N-[(E)-1-naphthalen-2-ylethylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;N-[(Z)-(2-nitrophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (CID 172950340) is N-[(Z)-(3-methoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide;N-[(E)-1-naphthalen-2-ylethylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;N-[(Z)-(2-nitrophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.
What is the SMILES notation for N-[(Z)-(3-methoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide;N-[(E)-1-naphthalen-2-ylethylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;N-[(Z)-(2-nitrophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The canonical SMILES for N-[(Z)-(3-methoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide;N-[(E)-1-naphthalen-2-ylethylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;N-[(Z)-(2-nitrophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is C/C(=N\NC(=O)c1n[nH]c2c1CCCC2)c1ccc2ccccc2c1.COc1cccc(/C=N\NC(=O)c2n[nH]c3c2CCC3)c1.O=C(N/N=C\c1ccccc1[N+](=O)[O-])c1[nH]nc2c1CCc1ccccc1-2.
What is the InChIKey of N-[(Z)-(3-methoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide;N-[(E)-1-naphthalen-2-ylethylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;N-[(Z)-(2-nitrophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The InChIKey is GYAJYXUWHRQKFB-BXPFHOTHSA-N. The full InChI is InChI=1S/C20H20N4O.C19H15N5O3.C15H16N4O2/c1-13(15-11-10-14-6-2-3-7-16(14)12-15)21-24-20(25)19-17-8-4-5-9-18(17)22-23-19;25-19(23-20-11-13-6-2-4-8-16(13)24(26)27)18-15-10-9-12-5-1-3-7-14(12)17(15)21-22-18;1-21-11-5-2-4-10(8-11)9-16-19-15(20)14-12-6-3-7-13(12)17-18-14/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H,22,23)(H,24,25);1-8,11H,9-10H2,(H,21,22)(H,23,25);2,4-5,8-9H,3,6-7H2,1H3,(H,17,18)(H,19,20)/b21-13+;20-11-;16-9-.
What are the key properties of N-[(Z)-(3-methoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide;N-[(E)-1-naphthalen-2-ylethylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;N-[(Z)-(2-nitrophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
N-[(Z)-(3-methoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide;N-[(E)-1-naphthalen-2-ylethylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;N-[(Z)-(2-nitrophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide has a molecular weight of 978.09 g/mol, XLogP of 8.11, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-methoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide;N-[(E)-1-naphthalen-2-ylethylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;N-[(Z)-(2-nitrophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is sourced from PubChem (CID 172950340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).