N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide

C21H20ClFN4O — CID 99741527

IUPACN-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H]2CCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)C2)cc1F
InChIInChI=1S/C21H20ClFN4O/c1-13-2-3-15(10-18(13)23)21(28)24-17-8-9-27(12-17)20-11-19(25-26-20)14-4-6-16(22)7-5-14/h2-7,10-11,17H,8-9,12H2,1H3,(H,24,28)(H,25,26)/t17-/m1/s1
InChIKeyPUKRTYMHKLQLSJ-QGZVFWFLSA-N
MW398.87 g/mol
LogP4.19
Rot. Bonds4

About N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide

N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide (PubChem CID 99741527) has the molecular formula C21H20ClFN4O and a molecular weight of 398.87 g/mol. Its IUPAC name is N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide
PubChem CID99741527
Molecular FormulaC21H20ClFN4O
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC NameN-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H]2CCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)C2)cc1F
InChIInChI=1S/C21H20ClFN4O/c1-13-2-3-15(10-18(13)23)21(28)24-17-8-9-27(12-17)20-11-19(25-26-20)14-4-6-16(22)7-5-14/h2-7,10-11,17H,8-9,12H2,1H3,(H,24,28)(H,25,26)/t17-/m1/s1
InChIKeyPUKRTYMHKLQLSJ-QGZVFWFLSA-N
XLogP4.19
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-methyl-N-[(3S)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide
CID 99740769
4-bromo-N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 99744827
3-fluoro-4-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-4-yl]benzamide
CID 75528488
3,4-difluoro-N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 99741777
N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 91888020
4-acetamido-N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 91888039
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-(dimethylamino)benzamide
CID 99741297
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]pyridine-4-carboxamide
CID 99741299
3-chloro-N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 99741552
3-fluoro-N-[(3R)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methoxybenzamide
CID 99741627
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 99741271
N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-cyanobenzamide
CID 99741498

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide (CID 99741527) is N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide is Cc1ccc(C(=O)N[C@@H]2CCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)C2)cc1F.
What is the InChIKey of N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide?
The InChIKey is PUKRTYMHKLQLSJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20ClFN4O/c1-13-2-3-15(10-18(13)23)21(28)24-17-8-9-27(12-17)20-11-19(25-26-20)14-4-6-16(22)7-5-14/h2-7,10-11,17H,8-9,12H2,1H3,(H,24,28)(H,25,26)/t17-/m1/s1.
What are the key properties of N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide?
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide has a molecular weight of 398.87 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 99741527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).