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

C16H11Cl2FN4O2 — CID 118959016

IUPAC4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylpyrazol-3-yl)-1H-pyrrole-2-carboxamide
SMILESCn1ccc(NC(=O)c2cc(C(=O)c3c(Cl)ccc(Cl)c3F)c[nH]2)n1
InChIInChI=1S/C16H11Cl2FN4O2/c1-23-5-4-12(22-23)21-16(25)11-6-8(7-20-11)15(24)13-9(17)2-3-10(18)14(13)19/h2-7,20H,1H3,(H,21,22,25)
InChIKeyWJQHJKPUGIVTCZ-UHFFFAOYSA-N
MW381.19 g/mol
LogP3.68
Rot. Bonds4

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

4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylpyrazol-3-yl)-1H-pyrrole-2-carboxamide (PubChem CID 118959016) has the molecular formula C16H11Cl2FN4O2 and a molecular weight of 381.19 g/mol. Its IUPAC name is 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylpyrazol-3-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylpyrazol-3-yl)-1H-pyrrole-2-carboxamide
PubChem CID118959016
Molecular FormulaC16H11Cl2FN4O2
Molecular Weight381.19 g/mol
Exact Mass380.02
IUPAC Name4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylpyrazol-3-yl)-1H-pyrrole-2-carboxamide
SMILESCn1ccc(NC(=O)c2cc(C(=O)c3c(Cl)ccc(Cl)c3F)c[nH]2)n1
InChIInChI=1S/C16H11Cl2FN4O2/c1-23-5-4-12(22-23)21-16(25)11-6-8(7-20-11)15(24)13-9(17)2-3-10(18)14(13)19/h2-7,20H,1H3,(H,21,22,25)
InChIKeyWJQHJKPUGIVTCZ-UHFFFAOYSA-N
XLogP3.68
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.19
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Erk5-IN-4
CID 118959090
4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]-1H-pyrrole-2-carboxamide
CID 118958989
4-(3,6-dichloro-2-fluorobenzoyl)-N-(1H-pyrazol-4-yl)-1H-pyrrole-2-carboxamide
CID 118959064
4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylimidazol-4-yl)-1H-pyrrole-2-carboxamide
CID 134610379
4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
CID 134610428
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-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrole-2-carboxamide
CID 134610638
4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
CID 134610693
2,5-dichloro-N-(1-(1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-1H-pyrazol-5-yl)benzamide
CID 135880963
1-[5-(3-Chloro-5-fluoro-phenyl)-1-(2-pyridyl)pyrazole-3-carbonyl]imidazolidin-4-one
CID 71576484
N-[1-(2-chloro-4-fluorobenzyl)-1H-pyrazol-3-yl]-1-methyl-1H-pyrazole-3-carboxamide
CID 4773476
N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-(2-fluorobenzoyl)-1H-pyrrole-2-carboxamide
CID 9819212

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylpyrazol-3-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylpyrazol-3-yl)-1H-pyrrole-2-carboxamide (CID 118959016) is 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylpyrazol-3-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylpyrazol-3-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylpyrazol-3-yl)-1H-pyrrole-2-carboxamide is Cn1ccc(NC(=O)c2cc(C(=O)c3c(Cl)ccc(Cl)c3F)c[nH]2)n1.
What is the InChIKey of 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylpyrazol-3-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is WJQHJKPUGIVTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2FN4O2/c1-23-5-4-12(22-23)21-16(25)11-6-8(7-20-11)15(24)13-9(17)2-3-10(18)14(13)19/h2-7,20H,1H3,(H,21,22,25).
What are the key properties of 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylpyrazol-3-yl)-1H-pyrrole-2-carboxamide?
4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylpyrazol-3-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 381.19 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylpyrazol-3-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 118959016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).