(3S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid

C16H18ClN3O2 — CID 129470465

IUPAC(3S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(Cc2cn[nH]c2-c2cccc(Cl)c2)C1
InChIInChI=1S/C16H18ClN3O2/c1-16(15(21)22)5-6-20(10-16)9-12-8-18-19-14(12)11-3-2-4-13(17)7-11/h2-4,7-8H,5-6,9-10H2,1H3,(H,18,19)(H,21,22)/t16-/m0/s1
InChIKeyYWCITYRINWQRRS-INIZCTEOSA-N
MW319.79 g/mol
LogP3.03
Rot. Bonds4

About (3S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid

(3S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 129470465) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is (3S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID129470465
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name(3S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(Cc2cn[nH]c2-c2cccc(Cl)c2)C1
InChIInChI=1S/C16H18ClN3O2/c1-16(15(21)22)5-6-20(10-16)9-12-8-18-19-14(12)11-3-2-4-13(17)7-11/h2-4,7-8H,5-6,9-10H2,1H3,(H,18,19)(H,21,22)/t16-/m0/s1
InChIKeyYWCITYRINWQRRS-INIZCTEOSA-N
XLogP3.03
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid
CID 70759979
methyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylate
CID 97160328
methyl (3R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylate
CID 97160329
methyl 1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylate
CID 102561039
1-[5-(3-chloro-4-fluorophenyl)-1H-pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 120081166
(3S,4S)-1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951635
(3S,4S)-1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045424
(3S,4S)-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045491
(3S,4S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045651
3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid
CID 122046280
4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid
CID 122126874
4-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid
CID 122127070

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 129470465) is (3S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is C[C@]1(C(=O)O)CCN(Cc2cn[nH]c2-c2cccc(Cl)c2)C1.
What is the InChIKey of (3S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is YWCITYRINWQRRS-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-16(15(21)22)5-6-20(10-16)9-12-8-18-19-14(12)11-3-2-4-13(17)7-11/h2-4,7-8H,5-6,9-10H2,1H3,(H,18,19)(H,21,22)/t16-/m0/s1.
What are the key properties of (3S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 319.79 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 129470465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).