4-(2-chloro-6-fluorobenzoyl)-N-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxamide

C16H12ClFN4O2 — CID 118959013

IUPAC4-(2-chloro-6-fluorobenzoyl)-N-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc(C(=O)c3c(F)cccc3Cl)c[nH]2)cn1
InChIInChI=1S/C16H12ClFN4O2/c1-22-8-10(7-20-22)21-16(24)13-5-9(6-19-13)15(23)14-11(17)3-2-4-12(14)18/h2-8,19H,1H3,(H,21,24)
InChIKeyLILZZMZOKOPAOO-UHFFFAOYSA-N
MW346.75 g/mol
LogP3.02
Rot. Bonds4

About 4-(2-chloro-6-fluorobenzoyl)-N-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxamide

4-(2-chloro-6-fluorobenzoyl)-N-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxamide (PubChem CID 118959013) has the molecular formula C16H12ClFN4O2 and a molecular weight of 346.75 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorobenzoyl)-N-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-6-fluorobenzoyl)-N-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxamide
PubChem CID118959013
Molecular FormulaC16H12ClFN4O2
Molecular Weight346.75 g/mol
Exact Mass346.06
IUPAC Name4-(2-chloro-6-fluorobenzoyl)-N-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc(C(=O)c3c(F)cccc3Cl)c[nH]2)cn1
InChIInChI=1S/C16H12ClFN4O2/c1-22-8-10(7-20-22)21-16(24)13-5-9(6-19-13)15(23)14-11(17)3-2-4-12(14)18/h2-8,19H,1H3,(H,21,24)
InChIKeyLILZZMZOKOPAOO-UHFFFAOYSA-N
XLogP3.02
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.75
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Erk5-IN-4
CID 118959090
4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-N-ethyl-N-methyl-1H-pyrrole-2-carboxamide
CID 135523935
4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-N-[(3,4-difluorophenyl)methyl]-1H-pyrrole-2-carboxamide
CID 135523957
4-(2-chloro-4-fluorobenzoyl)-N-methyl-1H-pyrrole-2-carboxamide
CID 2766547
US9586948, Example 29
CID 117873092
US9586948, Example 31
CID 117873210
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-(2-chloro-6-fluorobenzoyl)-N-pyridin-4-yl-1H-pyrrole-2-carboxamide
CID 118959089
4-(2-chloro-6-fluorobenzoyl)-N-pyrimidin-5-yl-1H-pyrrole-2-carboxamide
CID 118959146
4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
CID 134610428
4-(2-chloro-6-fluorobenzoyl)-N-(2-methoxypyrimidin-5-yl)-1H-pyrrole-2-carboxamide
CID 134610501

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorobenzoyl)-N-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(2-chloro-6-fluorobenzoyl)-N-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxamide (CID 118959013) is 4-(2-chloro-6-fluorobenzoyl)-N-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(2-chloro-6-fluorobenzoyl)-N-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(2-chloro-6-fluorobenzoyl)-N-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxamide is Cn1cc(NC(=O)c2cc(C(=O)c3c(F)cccc3Cl)c[nH]2)cn1.
What is the InChIKey of 4-(2-chloro-6-fluorobenzoyl)-N-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is LILZZMZOKOPAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O2/c1-22-8-10(7-20-22)21-16(24)13-5-9(6-19-13)15(23)14-11(17)3-2-4-12(14)18/h2-8,19H,1H3,(H,21,24).
What are the key properties of 4-(2-chloro-6-fluorobenzoyl)-N-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxamide?
4-(2-chloro-6-fluorobenzoyl)-N-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 346.75 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorobenzoyl)-N-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 118959013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).