N-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-3-(2-nitroanilino)propanamide

C18H23N7O3 — CID 154761383

IUPACN-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-3-(2-nitroanilino)propanamide
SMILESN#Cc1c(N)n[nH]c1CCCCCNC(=O)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H23N7O3/c19-12-13-14(23-24-18(13)20)6-2-1-5-10-22-17(26)9-11-21-15-7-3-4-8-16(15)25(27)28/h3-4,7-8,21H,1-2,5-6,9-11H2,(H,22,26)(H3,20,23,24)
InChIKeyMZQMFLXQIOGWPJ-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.10
Rot. Bonds11

About N-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-3-(2-nitroanilino)propanamide

N-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-3-(2-nitroanilino)propanamide (PubChem CID 154761383) has the molecular formula C18H23N7O3 and a molecular weight of 385.43 g/mol. Its IUPAC name is N-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-3-(2-nitroanilino)propanamide
PubChem CID154761383
Molecular FormulaC18H23N7O3
Molecular Weight385.43 g/mol
Exact Mass385.19
IUPAC NameN-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-3-(2-nitroanilino)propanamide
SMILESN#Cc1c(N)n[nH]c1CCCCCNC(=O)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H23N7O3/c19-12-13-14(23-24-18(13)20)6-2-1-5-10-22-17(26)9-11-21-15-7-3-4-8-16(15)25(27)28/h3-4,7-8,21H,1-2,5-6,9-11H2,(H,22,26)(H3,20,23,24)
InChIKeyMZQMFLXQIOGWPJ-UHFFFAOYSA-N
XLogP2.10
TPSA162.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide
CID 51328724
3-amino-5-[5-[(3-nitroimidazo[1,2-a]pyridin-2-yl)amino]pentyl]-1H-pyrazole-4-carbonitrile
CID 18095349
N-[3-[methyl(methylsulfonyl)amino]propyl]-3-(2-nitroanilino)propanamide
CID 46434224
3-amino-N-[2-(2-nitroanilino)ethyl]propanamide;hydrochloride
CID 119272735
N-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-3-methoxynaphthalene-2-carboxamide
CID 8929450
N-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]cyclohexanecarboxamide
CID 8929445
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide
CID 9278055
N-[(1-hydroxycyclopentyl)methyl]-3-(2-nitroanilino)propanamide
CID 111331433
N-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 25371723
4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide
CID 31738306

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-3-(2-nitroanilino)propanamide?
The IUPAC name of N-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-3-(2-nitroanilino)propanamide (CID 154761383) is N-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-3-(2-nitroanilino)propanamide is N#Cc1c(N)n[nH]c1CCCCCNC(=O)CCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-3-(2-nitroanilino)propanamide?
The InChIKey is MZQMFLXQIOGWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O3/c19-12-13-14(23-24-18(13)20)6-2-1-5-10-22-17(26)9-11-21-15-7-3-4-8-16(15)25(27)28/h3-4,7-8,21H,1-2,5-6,9-11H2,(H,22,26)(H3,20,23,24).
What are the key properties of N-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-3-(2-nitroanilino)propanamide?
N-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-3-(2-nitroanilino)propanamide has a molecular weight of 385.43 g/mol, XLogP of 2.10, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 154761383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).