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

C15H9Cl2FN4O2 — CID 118959064

IUPAC4-(3,6-dichloro-2-fluorobenzoyl)-N-(1H-pyrazol-4-yl)-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1cn[nH]c1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C15H9Cl2FN4O2/c16-9-1-2-10(17)13(18)12(9)14(23)7-3-11(19-4-7)15(24)22-8-5-20-21-6-8/h1-6,19H,(H,20,21)(H,22,24)
InChIKeyJGAPHADXJCQXGS-UHFFFAOYSA-N
MW367.17 g/mol
LogP3.67
Rot. Bonds4

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

4-(3,6-dichloro-2-fluorobenzoyl)-N-(1H-pyrazol-4-yl)-1H-pyrrole-2-carboxamide (PubChem CID 118959064) has the molecular formula C15H9Cl2FN4O2 and a molecular weight of 367.17 g/mol. Its IUPAC name is 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1H-pyrazol-4-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(3,6-dichloro-2-fluorobenzoyl)-N-(1H-pyrazol-4-yl)-1H-pyrrole-2-carboxamide
PubChem CID118959064
Molecular FormulaC15H9Cl2FN4O2
Molecular Weight367.17 g/mol
Exact Mass366.01
IUPAC Name4-(3,6-dichloro-2-fluorobenzoyl)-N-(1H-pyrazol-4-yl)-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1cn[nH]c1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C15H9Cl2FN4O2/c16-9-1-2-10(17)13(18)12(9)14(23)7-3-11(19-4-7)15(24)22-8-5-20-21-6-8/h1-6,19H,(H,20,21)(H,22,24)
InChIKeyJGAPHADXJCQXGS-UHFFFAOYSA-N
XLogP3.67
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.17
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Benzyl-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
CID 135449325
Erk5-IN-4
CID 118959090
4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
CID 135453331
4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-N-ethyl-N-methyl-1H-pyrrole-2-carboxamide
CID 135523935
N-Benzyl-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-N-methyl-1H-pyrrole-2-carboxamide
CID 135523938
4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-N-(2-(pyridin-3-yl)-ethyl)-1H-pyrrole-2-carboxamide
CID 135523940
4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-N-((R)-1-phenylethyl)-1H-pyrrole-2-carboxamide
CID 135523941
N-((S)-Carbamoyl(phenyl)methyl)-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
CID 135523947
4-(3-chlorophenyl)-3-[5-(pyrrolidin-1-ylcarbonyl)-1H-pyrrol-3-yl]-1H-pyrazole
CID 135523954
4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-N-[(3,4-difluorophenyl)methyl]-1H-pyrrole-2-carboxamide
CID 135523957
4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-N-((S)-1-phenylethyl)-1H-pyrrole-2-carboxamide
CID 135523960
4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-N-(pyridin-4-ylmethyl)-1H-pyrrole-2-carboxamide
CID 135529466

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1H-pyrazol-4-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1H-pyrazol-4-yl)-1H-pyrrole-2-carboxamide (CID 118959064) is 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1H-pyrazol-4-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1H-pyrazol-4-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1H-pyrazol-4-yl)-1H-pyrrole-2-carboxamide is O=C(Nc1cn[nH]c1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1.
What is the InChIKey of 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1H-pyrazol-4-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is JGAPHADXJCQXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2FN4O2/c16-9-1-2-10(17)13(18)12(9)14(23)7-3-11(19-4-7)15(24)22-8-5-20-21-6-8/h1-6,19H,(H,20,21)(H,22,24).
What are the key properties of 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1H-pyrazol-4-yl)-1H-pyrrole-2-carboxamide?
4-(3,6-dichloro-2-fluorobenzoyl)-N-(1H-pyrazol-4-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 367.17 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1H-pyrazol-4-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 118959064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).