1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-N-cyanocyclopropane-1-carboxamide

C20H17ClN4O2 — CID 175540541

IUPAC1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-N-cyanocyclopropane-1-carboxamide
SMILESN#CNC(=O)C1(C2(n3[nH]cc(Cl)c3=O)C=CC(c3ccccc3)=CC2)CC1
InChIInChI=1S/C20H17ClN4O2/c21-16-12-24-25(17(16)26)20(19(10-11-19)18(27)23-13-22)8-6-15(7-9-20)14-4-2-1-3-5-14/h1-8,12,24H,9-11H2,(H,23,27)
InChIKeyYTNYELSQDNEPNC-UHFFFAOYSA-N
MW380.84 g/mol
LogP2.95
Rot. Bonds4

About 1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-N-cyanocyclopropane-1-carboxamide

1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-N-cyanocyclopropane-1-carboxamide (PubChem CID 175540541) has the molecular formula C20H17ClN4O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is 1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-N-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-N-cyanocyclopropane-1-carboxamide
PubChem CID175540541
Molecular FormulaC20H17ClN4O2
Molecular Weight380.84 g/mol
Exact Mass380.10
IUPAC Name1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-N-cyanocyclopropane-1-carboxamide
SMILESN#CNC(=O)C1(C2(n3[nH]cc(Cl)c3=O)C=CC(c3ccccc3)=CC2)CC1
InChIInChI=1S/C20H17ClN4O2/c21-16-12-24-25(17(16)26)20(19(10-11-19)18(27)23-13-22)8-6-15(7-9-20)14-4-2-1-3-5-14/h1-8,12,24H,9-11H2,(H,23,27)
InChIKeyYTNYELSQDNEPNC-UHFFFAOYSA-N
XLogP2.95
TPSA90.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-N-methylsulfonylcyclopropane-1-carboxamide
CID 175352897
[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]methanol
CID 68743501
palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 174927454
1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 56924481
1-methyl-4-phenylcyclohexa-2,4-dien-1-ol
CID 70019499
2-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid
CID 170991718
CID 172735714
CID 172735714
N-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-[(1R)-1-chloro-4-phenylcyclohexa-2,4-dien-1-yl]acetamide
CID 97303623
1-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 174391576
1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid
CID 87891223
[1-(4-fluorobenzoyl)-4-phenylcyclohexa-2,4-dien-1-yl]-(4-fluorophenyl)methanone
CID 162720571
(2R)-N-(cyanomethyl)-4-methyl-2-(4-phenyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)sulfanylpentanamide
CID 154453051

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-N-cyanocyclopropane-1-carboxamide?
The IUPAC name of 1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-N-cyanocyclopropane-1-carboxamide (CID 175540541) is 1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-N-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for 1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-N-cyanocyclopropane-1-carboxamide?
The canonical SMILES for 1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-N-cyanocyclopropane-1-carboxamide is N#CNC(=O)C1(C2(n3[nH]cc(Cl)c3=O)C=CC(c3ccccc3)=CC2)CC1.
What is the InChIKey of 1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-N-cyanocyclopropane-1-carboxamide?
The InChIKey is YTNYELSQDNEPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2/c21-16-12-24-25(17(16)26)20(19(10-11-19)18(27)23-13-22)8-6-15(7-9-20)14-4-2-1-3-5-14/h1-8,12,24H,9-11H2,(H,23,27).
What are the key properties of 1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-N-cyanocyclopropane-1-carboxamide?
1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-N-cyanocyclopropane-1-carboxamide has a molecular weight of 380.84 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-N-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 175540541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).