4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide

C18H15Cl2FN4O4S — CID 118959050

IUPAC4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESCS(=O)(=O)CCn1cc(NC(=O)c2cc(C(=O)c3c(Cl)ccc(Cl)c3F)c[nH]2)cn1
InChIInChI=1S/C18H15Cl2FN4O4S/c1-30(28,29)5-4-25-9-11(8-23-25)24-18(27)14-6-10(7-22-14)17(26)15-12(19)2-3-13(20)16(15)21/h2-3,6-9,22H,4-5H2,1H3,(H,24,27)
InChIKeyUGPAKGXRZYZQSY-UHFFFAOYSA-N
MW473.31 g/mol
LogP3.18
Rot. Bonds7

About 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide

4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 118959050) has the molecular formula C18H15Cl2FN4O4S and a molecular weight of 473.31 g/mol. Its IUPAC name is 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID118959050
Molecular FormulaC18H15Cl2FN4O4S
Molecular Weight473.31 g/mol
Exact Mass472.02
IUPAC Name4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESCS(=O)(=O)CCn1cc(NC(=O)c2cc(C(=O)c3c(Cl)ccc(Cl)c3F)c[nH]2)cn1
InChIInChI=1S/C18H15Cl2FN4O4S/c1-30(28,29)5-4-25-9-11(8-23-25)24-18(27)14-6-10(7-22-14)17(26)15-12(19)2-3-13(20)16(15)21/h2-3,6-9,22H,4-5H2,1H3,(H,24,27)
InChIKeyUGPAKGXRZYZQSY-UHFFFAOYSA-N
XLogP3.18
TPSA113.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.31
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
CID 134610326
4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(2-piperidin-1-ylethylamino)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
CID 134610650
3-[[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]amino]propane-1-sulfinate
CID 134610572
4-[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 118959017
4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-1H-pyrrole-2-carboxamide
CID 134610530
4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-pyrrole-2-carboxamide
CID 145044251
4-amino-N-(1-ethylpyrazol-4-yl)-1H-pyrrole-2-carboxamide
CID 43643732
4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-(oxetan-3-yloxy)-3-pyridinyl]-1H-pyrrole-2-carboxamide
CID 118958994
1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]propan-1-one;ethane;methane
CID 157378975
3,4-dichloro-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]benzamide
CID 49088730
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 19513661
4-acetyl-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]-1H-pyrrole-2-carboxamide
CID 48952899

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide (CID 118959050) is 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide is CS(=O)(=O)CCn1cc(NC(=O)c2cc(C(=O)c3c(Cl)ccc(Cl)c3F)c[nH]2)cn1.
What is the InChIKey of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is UGPAKGXRZYZQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2FN4O4S/c1-30(28,29)5-4-25-9-11(8-23-25)24-18(27)14-6-10(7-22-14)17(26)15-12(19)2-3-13(20)16(15)21/h2-3,6-9,22H,4-5H2,1H3,(H,24,27).
What are the key properties of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide?
4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 473.31 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 118959050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).