N-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide

C21H23N7O4 — CID 3501240

IUPACN-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
SMILESCOc1ccc(C=NNC(=O)c2n[nH]c3c2CCC3)cc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C21H23N7O4/c1-12-20(28(30)31)13(2)27(26-12)11-15-9-14(7-8-18(15)32-3)10-22-25-21(29)19-16-5-4-6-17(16)23-24-19/h7-10H,4-6,11H2,1-3H3,(H,23,24)(H,25,29)
InChIKeyJFNLENXMIFDINS-UHFFFAOYSA-N
MW437.46 g/mol
LogP2.44
Rot. Bonds7

About N-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide

N-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide (PubChem CID 3501240) has the molecular formula C21H23N7O4 and a molecular weight of 437.46 g/mol. Its IUPAC name is N-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
PubChem CID3501240
Molecular FormulaC21H23N7O4
Molecular Weight437.46 g/mol
Exact Mass437.18
IUPAC NameN-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
SMILESCOc1ccc(C=NNC(=O)c2n[nH]c3c2CCC3)cc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C21H23N7O4/c1-12-20(28(30)31)13(2)27(26-12)11-15-9-14(7-8-18(15)32-3)10-22-25-21(29)19-16-5-4-6-17(16)23-24-19/h7-10H,4-6,11H2,1-3H3,(H,23,24)(H,25,29)
InChIKeyJFNLENXMIFDINS-UHFFFAOYSA-N
XLogP2.44
TPSA140.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 136661272
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 673667
1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 1367642
N-[(4-methoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 3677642
N-[(Z)-(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 5399697
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 5400047
1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole
CID 8947599
N-[(E)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 46495342
(E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543325
N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 4539174
N-[(E)-(3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 6865820
N-[(Z)-(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 5392938

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The IUPAC name of N-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide (CID 3501240) is N-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide is COc1ccc(C=NNC(=O)c2n[nH]c3c2CCC3)cc1Cn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of N-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The InChIKey is JFNLENXMIFDINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O4/c1-12-20(28(30)31)13(2)27(26-12)11-15-9-14(7-8-18(15)32-3)10-22-25-21(29)19-16-5-4-6-17(16)23-24-19/h7-10H,4-6,11H2,1-3H3,(H,23,24)(H,25,29).
What are the key properties of N-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
N-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 437.46 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 3501240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).