N-[2-(azepan-1-yl)phenyl]-3-(4-nitropyrazol-1-yl)propanamide

C18H23N5O3 — CID 60574074

IUPACN-[2-(azepan-1-yl)phenyl]-3-(4-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1cc([N+](=O)[O-])cn1)Nc1ccccc1N1CCCCCC1
InChIInChI=1S/C18H23N5O3/c24-18(9-12-22-14-15(13-19-22)23(25)26)20-16-7-3-4-8-17(16)21-10-5-1-2-6-11-21/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,20,24)
InChIKeyIMHQPXWRSBCPNP-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.20
Rot. Bonds6

About N-[2-(azepan-1-yl)phenyl]-3-(4-nitropyrazol-1-yl)propanamide

N-[2-(azepan-1-yl)phenyl]-3-(4-nitropyrazol-1-yl)propanamide (PubChem CID 60574074) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)phenyl]-3-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)phenyl]-3-(4-nitropyrazol-1-yl)propanamide
PubChem CID60574074
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC NameN-[2-(azepan-1-yl)phenyl]-3-(4-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1cc([N+](=O)[O-])cn1)Nc1ccccc1N1CCCCCC1
InChIInChI=1S/C18H23N5O3/c24-18(9-12-22-14-15(13-19-22)23(25)26)20-16-7-3-4-8-17(16)21-10-5-1-2-6-11-21/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,20,24)
InChIKeyIMHQPXWRSBCPNP-UHFFFAOYSA-N
XLogP3.20
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

N-(2-aminoethyl)-2-[3-(4-nitropyrazol-1-yl)propanoylamino]benzamide
CID 120603843
N-(2-methylsulfanylphenyl)-4-(4-nitropyrazol-1-yl)butanamide
CID 5306322
3-amino-N-[2-(azepan-1-yl)phenyl]propanamide;dihydrochloride
CID 119842100
2-(4-nitrophenoxy)-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 888916
N-(6-methyl-2-pyridinyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60574033
N-[2-(azepan-1-yl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 38282948
N-(2-fluoro-4-hydroxyphenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 86786035
N-(3,5-difluorophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60573218
5-hydroxy-N-(2-piperidin-1-ylphenyl)pentanamide
CID 79199095
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 55568502
1-(2-nitrophenyl)-4-[2-(4-nitropyrazol-1-yl)ethyl]piperazine
CID 56807209
N-(2-piperidin-1-ylphenyl)propanamide
CID 960826

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)phenyl]-3-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[2-(azepan-1-yl)phenyl]-3-(4-nitropyrazol-1-yl)propanamide (CID 60574074) is N-[2-(azepan-1-yl)phenyl]-3-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[2-(azepan-1-yl)phenyl]-3-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[2-(azepan-1-yl)phenyl]-3-(4-nitropyrazol-1-yl)propanamide is O=C(CCn1cc([N+](=O)[O-])cn1)Nc1ccccc1N1CCCCCC1.
What is the InChIKey of N-[2-(azepan-1-yl)phenyl]-3-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is IMHQPXWRSBCPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c24-18(9-12-22-14-15(13-19-22)23(25)26)20-16-7-3-4-8-17(16)21-10-5-1-2-6-11-21/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,20,24).
What are the key properties of N-[2-(azepan-1-yl)phenyl]-3-(4-nitropyrazol-1-yl)propanamide?
N-[2-(azepan-1-yl)phenyl]-3-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 357.41 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)phenyl]-3-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 60574074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).