1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-N-methylsulfonylcyclopropane-1-carboxamide

C20H19ClFN3O4S — CID 175352897

IUPAC1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-N-methylsulfonylcyclopropane-1-carboxamide
SMILESCS(=O)(=O)NC(=O)C1(C2(n3[nH]cc(Cl)c3=O)C=CC(c3ccccc3F)=CC2)CC1
InChIInChI=1S/C20H19ClFN3O4S/c1-30(28,29)24-18(27)19(10-11-19)20(25-17(26)15(21)12-23-25)8-6-13(7-9-20)14-4-2-3-5-16(14)22/h2-8,12,23H,9-11H2,1H3,(H,24,27)
InChIKeyUPELVKVVEADRLK-UHFFFAOYSA-N
MW451.91 g/mol
LogP2.56
Rot. Bonds5

About 1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-N-methylsulfonylcyclopropane-1-carboxamide

1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-N-methylsulfonylcyclopropane-1-carboxamide (PubChem CID 175352897) has the molecular formula C20H19ClFN3O4S and a molecular weight of 451.91 g/mol. Its IUPAC name is 1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-N-methylsulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-N-methylsulfonylcyclopropane-1-carboxamide
PubChem CID175352897
Molecular FormulaC20H19ClFN3O4S
Molecular Weight451.91 g/mol
Exact Mass451.08
IUPAC Name1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-N-methylsulfonylcyclopropane-1-carboxamide
SMILESCS(=O)(=O)NC(=O)C1(C2(n3[nH]cc(Cl)c3=O)C=CC(c3ccccc3F)=CC2)CC1
InChIInChI=1S/C20H19ClFN3O4S/c1-30(28,29)24-18(27)19(10-11-19)20(25-17(26)15(21)12-23-25)8-6-13(7-9-20)14-4-2-3-5-16(14)22/h2-8,12,23H,9-11H2,1H3,(H,24,27)
InChIKeyUPELVKVVEADRLK-UHFFFAOYSA-N
XLogP2.56
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-N-methylsulfonylcyclopropane-1-carboxamide?
The IUPAC name of 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) is 1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-N-methylsulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-N-methylsulfonylcyclopropane-1-carboxamide?
The canonical SMILES for 1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-N-methylsulfonylcyclopropane-1-carboxamide is CS(=O)(=O)NC(=O)C1(C2(n3[nH]cc(Cl)c3=O)C=CC(c3ccccc3F)=CC2)CC1.
What is the InChIKey of 1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-N-methylsulfonylcyclopropane-1-carboxamide?
The InChIKey is UPELVKVVEADRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O4S/c1-30(28,29)24-18(27)19(10-11-19)20(25-17(26)15(21)12-23-25)8-6-13(7-9-20)14-4-2-3-5-16(14)22/h2-8,12,23H,9-11H2,1H3,(H,24,27).
What are the key properties of 1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-N-methylsulfonylcyclopropane-1-carboxamide?
1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-N-methylsulfonylcyclopropane-1-carboxamide has a molecular weight of 451.91 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-N-methylsulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 175352897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).