N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide

C58H69N15O2 — CID 158465301

IUPACN'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C(CCC3CC3)n3ccnc3)c2)n(-c2cccc(CN)c2)n1.NCCNCCN.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(CCC3CC3)n3ccnc3)c2)c1
InChIInChI=1S/C27H26N6O.C27H30N6O.C4H13N3/c1-19-15-26(33(31-19)24-8-4-6-22(17-24)28-2)27(34)30-23-7-3-5-21(16-23)25(12-11-20-9-10-20)32-14-13-29-18-32;1-19-14-26(33(31-19)24-7-2-4-21(15-24)17-28)27(34)30-23-6-3-5-22(16-23)25(11-10-20-8-9-20)32-13-12-29-18-32;5-1-3-7-4-2-6/h3-8,13-18,20,25H,9-12H2,1H3,(H,30,34);2-7,12-16,18,20,25H,8-11,17,28H2,1H3,(H,30,34);7H,1-6H2
InChIKeyHFRHQMNIVZMNQD-UHFFFAOYSA-N
MW1008.29 g/mol
LogP9.32
Rot. Bonds21

About N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide

N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide (PubChem CID 158465301) has the molecular formula C58H69N15O2 and a molecular weight of 1008.29 g/mol. Its IUPAC name is N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
PubChem CID158465301
Molecular FormulaC58H69N15O2
Molecular Weight1008.29 g/mol
Exact Mass1007.58
IUPAC NameN'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C(CCC3CC3)n3ccnc3)c2)n(-c2cccc(CN)c2)n1.NCCNCCN.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(CCC3CC3)n3ccnc3)c2)c1
InChIInChI=1S/C27H26N6O.C27H30N6O.C4H13N3/c1-19-15-26(33(31-19)24-8-4-6-22(17-24)28-2)27(34)30-23-7-3-5-21(16-23)25(12-11-20-9-10-20)32-14-13-29-18-32;1-19-14-26(33(31-19)24-7-2-4-21(15-24)17-28)27(34)30-23-6-3-5-22(16-23)25(11-10-20-8-9-20)32-13-12-29-18-32;5-1-3-7-4-2-6/h3-8,13-18,20,25H,9-12H2,1H3,(H,30,34);2-7,12-16,18,20,25H,8-11,17,28H2,1H3,(H,30,34);7H,1-6H2
InChIKeyHFRHQMNIVZMNQD-UHFFFAOYSA-N
XLogP9.32
TPSA223.93 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001008.29
LogP ≤ 59.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
The IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide (CID 158465301) is N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2cccc(C(CCC3CC3)n3ccnc3)c2)n(-c2cccc(CN)c2)n1.NCCNCCN.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(CCC3CC3)n3ccnc3)c2)c1.
What is the InChIKey of N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
The InChIKey is HFRHQMNIVZMNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O.C27H30N6O.C4H13N3/c1-19-15-26(33(31-19)24-8-4-6-22(17-24)28-2)27(34)30-23-7-3-5-21(16-23)25(12-11-20-9-10-20)32-14-13-29-18-32;1-19-14-26(33(31-19)24-7-2-4-21(15-24)17-28)27(34)30-23-6-3-5-22(16-23)25(11-10-20-8-9-20)32-13-12-29-18-32;5-1-3-7-4-2-6/h3-8,13-18,20,25H,9-12H2,1H3,(H,30,34);2-7,12-16,18,20,25H,8-11,17,28H2,1H3,(H,30,34);7H,1-6H2.
What are the key properties of N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide has a molecular weight of 1008.29 g/mol, XLogP of 9.32, 21 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-cyclopropyl-1-imidazol-1-ylpropyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 158465301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).