N-(4-aminocyclohexyl)-N-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide

C34H46N6O3 — CID 23767331

IUPACN-(4-aminocyclohexyl)-N-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)N(Cc1cccc(-c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1)C1CCC(N)CC1
InChIInChI=1S/C34H46N6O3/c1-34(2,3)32-22-31(37(4)36-32)33(41)39(28-15-13-27(35)14-16-28)23-24-10-9-11-25(20-24)26-12-17-29(30(21-26)40(42)43)38-18-7-5-6-8-19-38/h9-12,17,20-22,27-28H,5-8,13-16,18-19,23,35H2,1-4H3
InChIKeyCBFQJGPHNRANGK-UHFFFAOYSA-N
MW586.78 g/mol
LogP6.59
Rot. Bonds7

About N-(4-aminocyclohexyl)-N-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide

N-(4-aminocyclohexyl)-N-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide (PubChem CID 23767331) has the molecular formula C34H46N6O3 and a molecular weight of 586.78 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-N-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-N-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
PubChem CID23767331
Molecular FormulaC34H46N6O3
Molecular Weight586.78 g/mol
Exact Mass586.36
IUPAC NameN-(4-aminocyclohexyl)-N-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)N(Cc1cccc(-c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1)C1CCC(N)CC1
InChIInChI=1S/C34H46N6O3/c1-34(2,3)32-22-31(37(4)36-32)33(41)39(28-15-13-27(35)14-16-28)23-24-10-9-11-25(20-24)26-12-17-29(30(21-26)40(42)43)38-18-7-5-6-8-19-38/h9-12,17,20-22,27-28H,5-8,13-16,18-19,23,35H2,1-4H3
InChIKeyCBFQJGPHNRANGK-UHFFFAOYSA-N
XLogP6.59
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(4-aminocyclohexyl)-N-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-N-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide (CID 23767331) is N-(4-aminocyclohexyl)-N-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-N-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-N-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)N(Cc1cccc(-c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1)C1CCC(N)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-N-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?
The InChIKey is CBFQJGPHNRANGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N6O3/c1-34(2,3)32-22-31(37(4)36-32)33(41)39(28-15-13-27(35)14-16-28)23-24-10-9-11-25(20-24)26-12-17-29(30(21-26)40(42)43)38-18-7-5-6-8-19-38/h9-12,17,20-22,27-28H,5-8,13-16,18-19,23,35H2,1-4H3.
What are the key properties of N-(4-aminocyclohexyl)-N-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?
N-(4-aminocyclohexyl)-N-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide has a molecular weight of 586.78 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-N-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 23767331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).