N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide

C20H18N4O3 — CID 47037300

IUPACN-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide
SMILESO=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)C1CC1[N+](=O)[O-]
InChIInChI=1S/C20H18N4O3/c25-20(17-11-18(17)24(26)27)21-12-15-13-23(16-9-5-2-6-10-16)22-19(15)14-7-3-1-4-8-14/h1-10,13,17-18H,11-12H2,(H,21,25)
InChIKeyJKLXBYNPXNNMMT-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.82
Rot. Bonds6

About N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide

N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide (PubChem CID 47037300) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide
PubChem CID47037300
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC NameN-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide
SMILESO=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)C1CC1[N+](=O)[O-]
InChIInChI=1S/C20H18N4O3/c25-20(17-11-18(17)24(26)27)21-12-15-13-23(16-9-5-2-6-10-16)22-19(15)14-7-3-1-4-8-14/h1-10,13,17-18H,11-12H2,(H,21,25)
InChIKeyJKLXBYNPXNNMMT-UHFFFAOYSA-N
XLogP2.82
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1,3-diphenylpyrazol-4-yl)methyl]-5-nitrofuran-2-carboxamide
CID 42358565
cis-(1S,2R)-N-(naphthalen-1-ylmethyl)-2-nitrocyclopropane-1-carboxamide
CID 97017888
(3S)-N-[(1,3-diphenylpyrazol-4-yl)methyl]oxolane-3-carboxamide
CID 94799862
1-(cyclopropanecarbonyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 27864196
N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]cyclobutanecarboxamide
CID 49013807
N-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
CID 42889854
(2R,4S)-4-hydroxy-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 124703588
4-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 27841140
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)thiourea
CID 19324990
N-[(1,3-diphenylpyrazol-4-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 18208846
4-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19290337
N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538762

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide?
The IUPAC name of N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide (CID 47037300) is N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide.
What is the SMILES notation for N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide?
The canonical SMILES for N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide is O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)C1CC1[N+](=O)[O-].
What is the InChIKey of N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide?
The InChIKey is JKLXBYNPXNNMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c25-20(17-11-18(17)24(26)27)21-12-15-13-23(16-9-5-2-6-10-16)22-19(15)14-7-3-1-4-8-14/h1-10,13,17-18H,11-12H2,(H,21,25).
What are the key properties of N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide?
N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide has a molecular weight of 362.39 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide is sourced from PubChem (CID 47037300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).