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

C21H14Cl2FN5O2 — CID 134610326

IUPAC4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1cnn(Cc2cccnc2)c1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C21H14Cl2FN5O2/c22-15-3-4-16(23)19(24)18(15)20(30)13-6-17(26-8-13)21(31)28-14-9-27-29(11-14)10-12-2-1-5-25-7-12/h1-9,11,26H,10H2,(H,28,31)
InChIKeySBJBXWLGEYIWKY-UHFFFAOYSA-N
MW458.28 g/mol
LogP4.58
Rot. Bonds6

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

4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 134610326) has the molecular formula C21H14Cl2FN5O2 and a molecular weight of 458.28 g/mol. Its IUPAC name is 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID134610326
Molecular FormulaC21H14Cl2FN5O2
Molecular Weight458.28 g/mol
Exact Mass457.05
IUPAC Name4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1cnn(Cc2cccnc2)c1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C21H14Cl2FN5O2/c22-15-3-4-16(23)19(24)18(15)20(30)13-6-17(26-8-13)21(31)28-14-9-27-29(11-14)10-12-2-1-5-25-7-12/h1-9,11,26H,10H2,(H,28,31)
InChIKeySBJBXWLGEYIWKY-UHFFFAOYSA-N
XLogP4.58
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.28
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
CID 118959050
2,6-dichloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 1225286
4-(2,6-difluorobenzoyl)-N-pyridin-3-yl-1H-pyrrole-2-carboxamide
CID 118959104
4-fluoro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19338140
4-(2-chloro-6-fluoro-3-methylbenzoyl)-N-pyridin-3-yl-1H-pyrrole-2-carboxamide
CID 134610564
2,5-dichloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 4125276
4-[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 118959017
N-(1-benzylpyrazol-4-yl)-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 19397544
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19411696
1-[4-[6-chloro-2-fluoro-3-(oxan-4-yloxy)benzoyl]-1H-pyrrol-2-yl]-2-pyridin-3-ylethanone
CID 160769548
4-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-5-carboxamide
CID 19475916
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293480

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide (CID 134610326) is 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide is O=C(Nc1cnn(Cc2cccnc2)c1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1.
What is the InChIKey of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is SBJBXWLGEYIWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2FN5O2/c22-15-3-4-16(23)19(24)18(15)20(30)13-6-17(26-8-13)21(31)28-14-9-27-29(11-14)10-12-2-1-5-25-7-12/h1-9,11,26H,10H2,(H,28,31).
What are the key properties of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide?
4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 458.28 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 134610326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).