N-[4-(azepan-1-yl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide

C22H23N5O3 — CID 51117901

IUPACN-[4-(azepan-1-yl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc(N2CCCCCC2)cc1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C22H23N5O3/c28-22(17-15-23-26(16-17)20-9-11-21(12-10-20)27(29)30)24-18-5-7-19(8-6-18)25-13-3-1-2-4-14-25/h5-12,15-16H,1-4,13-14H2,(H,24,28)
InChIKeyDHOWRMKUHJQCRS-UHFFFAOYSA-N
MW405.46 g/mol
LogP4.41
Rot. Bonds5

About N-[4-(azepan-1-yl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide

N-[4-(azepan-1-yl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 51117901) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
PubChem CID51117901
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC NameN-[4-(azepan-1-yl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc(N2CCCCCC2)cc1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C22H23N5O3/c28-22(17-15-23-26(16-17)20-9-11-21(12-10-20)27(29)30)24-18-5-7-19(8-6-18)25-13-3-1-2-4-14-25/h5-12,15-16H,1-4,13-14H2,(H,24,28)
InChIKeyDHOWRMKUHJQCRS-UHFFFAOYSA-N
XLogP4.41
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(5-morpholin-4-yl-2-pyridinyl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 47034576
1-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrazole
CID 176615836
N-[4-(4-methylpiperazin-1-yl)phenyl]-1-phenylpyrazole-4-carboxamide
CID 134029541
N-[3-(butanoylamino)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 87026264
N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55758919
N'-(4-bromobenzoyl)-1-(4-nitrophenyl)pyrazole-4-carbohydrazide
CID 78883917
4-methyl-3,5-dinitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 19174938
2-[(4-nitrophenyl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 100508821
N-(1-adamantyl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55699526
1-[4-(4-nitrophenyl)phenyl]piperidine
CID 22899688
1-(4-nitrophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide
CID 55840739
4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 3486849

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide (CID 51117901) is N-[4-(azepan-1-yl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide is O=C(Nc1ccc(N2CCCCCC2)cc1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is DHOWRMKUHJQCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c28-22(17-15-23-26(16-17)20-9-11-21(12-10-20)27(29)30)24-18-5-7-19(8-6-18)25-13-3-1-2-4-14-25/h5-12,15-16H,1-4,13-14H2,(H,24,28).
What are the key properties of N-[4-(azepan-1-yl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
N-[4-(azepan-1-yl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 51117901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).