3-[(2-chlorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carboxamide

C22H22ClFN4O — CID 69070499

IUPAC3-[(2-chlorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(F)cc2)c1)N1CCC(Cc2ccccc2Cl)C1
InChIInChI=1S/C22H22ClFN4O/c23-21-4-2-1-3-18(21)11-17-9-10-27(13-17)22(29)26-20-12-25-28(15-20)14-16-5-7-19(24)8-6-16/h1-8,12,15,17H,9-11,13-14H2,(H,26,29)
InChIKeyORHUTDMYHULLPT-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.82
Rot. Bonds5

About 3-[(2-chlorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carboxamide

3-[(2-chlorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carboxamide (PubChem CID 69070499) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carboxamide
PubChem CID69070499
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC Name3-[(2-chlorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(F)cc2)c1)N1CCC(Cc2ccccc2Cl)C1
InChIInChI=1S/C22H22ClFN4O/c23-21-4-2-1-3-18(21)11-17-9-10-27(13-17)22(29)26-20-12-25-28(15-20)14-16-5-7-19(24)8-6-16/h1-8,12,15,17H,9-11,13-14H2,(H,26,29)
InChIKeyORHUTDMYHULLPT-UHFFFAOYSA-N
XLogP4.82
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(1-benzylpyrazol-4-yl)-3-hydroxypyrrolidine-1-carboxamide
CID 111521201
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 111566301
2,6-dichloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 1225286
(3R)-1-N-(1-benzylpyrazol-4-yl)-3-N-methylpiperidine-1,3-dicarboxamide
CID 95899241
1-(4-chlorophenyl)sulfonyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperidine-4-carboxamide
CID 19411726
3-[(4-fluorophenyl)methyl]-N-pyridin-4-ylpyrrolidine-1-carboxamide
CID 138996907
[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamic acid
CID 69075469
(E)-3-(2-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 19409875
(3S)-3-hydroxy-N-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carboxamide
CID 124855487
2-[(6-chloro-2-pyridinyl)oxymethyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]morpholine-4-carboxamide
CID 87678799
2-fluoro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 17088846
(3S)-3-cyano-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]piperidine-1-carboxamide
CID 126449376

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carboxamide (CID 69070499) is 3-[(2-chlorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carboxamide is O=C(Nc1cnn(Cc2ccc(F)cc2)c1)N1CCC(Cc2ccccc2Cl)C1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carboxamide?
The InChIKey is ORHUTDMYHULLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c23-21-4-2-1-3-18(21)11-17-9-10-27(13-17)22(29)26-20-12-25-28(15-20)14-16-5-7-19(24)8-6-16/h1-8,12,15,17H,9-11,13-14H2,(H,26,29).
What are the key properties of 3-[(2-chlorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carboxamide?
3-[(2-chlorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carboxamide has a molecular weight of 412.90 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 69070499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).