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

C32H42N6O4 — CID 23732699

IUPACN-(4-aminocyclohexyl)-3-tert-butyl-1-methyl-N-[[3-(4-morpholin-4-yl-3-nitrophenyl)phenyl]methyl]pyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)N(Cc1cccc(-c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1)C1CCC(N)CC1
InChIInChI=1S/C32H42N6O4/c1-32(2,3)30-20-29(35(4)34-30)31(39)37(26-11-9-25(33)10-12-26)21-22-6-5-7-23(18-22)24-8-13-27(28(19-24)38(40)41)36-14-16-42-17-15-36/h5-8,13,18-20,25-26H,9-12,14-17,21,33H2,1-4H3
InChIKeyYEVGCIRQAQMBTP-UHFFFAOYSA-N
MW574.73 g/mol
LogP5.04
Rot. Bonds7

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

N-(4-aminocyclohexyl)-3-tert-butyl-1-methyl-N-[[3-(4-morpholin-4-yl-3-nitrophenyl)phenyl]methyl]pyrazole-5-carboxamide (PubChem CID 23732699) has the molecular formula C32H42N6O4 and a molecular weight of 574.73 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-3-tert-butyl-1-methyl-N-[[3-(4-morpholin-4-yl-3-nitrophenyl)phenyl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-3-tert-butyl-1-methyl-N-[[3-(4-morpholin-4-yl-3-nitrophenyl)phenyl]methyl]pyrazole-5-carboxamide
PubChem CID23732699
Molecular FormulaC32H42N6O4
Molecular Weight574.73 g/mol
Exact Mass574.33
IUPAC NameN-(4-aminocyclohexyl)-3-tert-butyl-1-methyl-N-[[3-(4-morpholin-4-yl-3-nitrophenyl)phenyl]methyl]pyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)N(Cc1cccc(-c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1)C1CCC(N)CC1
InChIInChI=1S/C32H42N6O4/c1-32(2,3)30-20-29(35(4)34-30)31(39)37(26-11-9-25(33)10-12-26)21-22-6-5-7-23(18-22)24-8-13-27(28(19-24)38(40)41)36-14-16-42-17-15-36/h5-8,13,18-20,25-26H,9-12,14-17,21,33H2,1-4H3
InChIKeyYEVGCIRQAQMBTP-UHFFFAOYSA-N
XLogP5.04
TPSA119.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-3-tert-butyl-1-methyl-N-[[3-(4-morpholin-4-yl-3-nitrophenyl)phenyl]methyl]pyrazole-5-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-3-tert-butyl-1-methyl-N-[[3-(4-morpholin-4-yl-3-nitrophenyl)phenyl]methyl]pyrazole-5-carboxamide (CID 23732699) is N-(4-aminocyclohexyl)-3-tert-butyl-1-methyl-N-[[3-(4-morpholin-4-yl-3-nitrophenyl)phenyl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-3-tert-butyl-1-methyl-N-[[3-(4-morpholin-4-yl-3-nitrophenyl)phenyl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-3-tert-butyl-1-methyl-N-[[3-(4-morpholin-4-yl-3-nitrophenyl)phenyl]methyl]pyrazole-5-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)N(Cc1cccc(-c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1)C1CCC(N)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-3-tert-butyl-1-methyl-N-[[3-(4-morpholin-4-yl-3-nitrophenyl)phenyl]methyl]pyrazole-5-carboxamide?
The InChIKey is YEVGCIRQAQMBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O4/c1-32(2,3)30-20-29(35(4)34-30)31(39)37(26-11-9-25(33)10-12-26)21-22-6-5-7-23(18-22)24-8-13-27(28(19-24)38(40)41)36-14-16-42-17-15-36/h5-8,13,18-20,25-26H,9-12,14-17,21,33H2,1-4H3.
What are the key properties of N-(4-aminocyclohexyl)-3-tert-butyl-1-methyl-N-[[3-(4-morpholin-4-yl-3-nitrophenyl)phenyl]methyl]pyrazole-5-carboxamide?
N-(4-aminocyclohexyl)-3-tert-butyl-1-methyl-N-[[3-(4-morpholin-4-yl-3-nitrophenyl)phenyl]methyl]pyrazole-5-carboxamide has a molecular weight of 574.73 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-3-tert-butyl-1-methyl-N-[[3-(4-morpholin-4-yl-3-nitrophenyl)phenyl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 23732699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).