(3S)-1-[5-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid

C27H29Cl2N3O4 — CID 168947293

IUPAC(3S)-1-[5-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCn1nc(CCCCOCc2cccc(Cl)c2)c(C(=O)N2CC[C@H](C(=O)O)C2)c1-c1cccc(Cl)c1
InChIInChI=1S/C27H29Cl2N3O4/c1-31-25(19-7-5-9-22(29)15-19)24(26(33)32-12-11-20(16-32)27(34)35)23(30-31)10-2-3-13-36-17-18-6-4-8-21(28)14-18/h4-9,14-15,20H,2-3,10-13,16-17H2,1H3,(H,34,35)/t20-/m0/s1
InChIKeyNNIKFTJLHQSMMF-FQEVSTJZSA-N
MW530.45 g/mol
LogP5.48
Rot. Bonds10

About (3S)-1-[5-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid

(3S)-1-[5-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 168947293) has the molecular formula C27H29Cl2N3O4 and a molecular weight of 530.45 g/mol. Its IUPAC name is (3S)-1-[5-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[5-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID168947293
Molecular FormulaC27H29Cl2N3O4
Molecular Weight530.45 g/mol
Exact Mass529.15
IUPAC Name(3S)-1-[5-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCn1nc(CCCCOCc2cccc(Cl)c2)c(C(=O)N2CC[C@H](C(=O)O)C2)c1-c1cccc(Cl)c1
InChIInChI=1S/C27H29Cl2N3O4/c1-31-25(19-7-5-9-22(29)15-19)24(26(33)32-12-11-20(16-32)27(34)35)23(30-31)10-2-3-13-36-17-18-6-4-8-21(28)14-18/h4-9,14-15,20H,2-3,10-13,16-17H2,1H3,(H,34,35)/t20-/m0/s1
InChIKeyNNIKFTJLHQSMMF-FQEVSTJZSA-N
XLogP5.48
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.45
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[2-[4-[(3-chlorophenyl)methoxy]butyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]piperidine-3-carboxylic acid
CID 168947299
(3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid;ethane
CID 168947255
(3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703485
1-[6-[(3-chlorophenyl)methoxy]pyrazin-2-yl]pyrrolidine-3-carboxylic acid
CID 122048524
(3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindole-3-carbonyl]piperidine-3-carboxylic acid
CID 168947133
[2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)indol-3-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone
CID 168947251
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
(3S)-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 124697274
1-(3-chlorophenoxy)carbonylpyrrolidine-3-carboxylic acid
CID 116819510
1-(4-chloro-1-propylpyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63032165
(3R)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81127577

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[5-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid (CID 168947293) is (3S)-1-[5-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[5-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[5-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid is Cn1nc(CCCCOCc2cccc(Cl)c2)c(C(=O)N2CC[C@H](C(=O)O)C2)c1-c1cccc(Cl)c1.
What is the InChIKey of (3S)-1-[5-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NNIKFTJLHQSMMF-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H29Cl2N3O4/c1-31-25(19-7-5-9-22(29)15-19)24(26(33)32-12-11-20(16-32)27(34)35)23(30-31)10-2-3-13-36-17-18-6-4-8-21(28)14-18/h4-9,14-15,20H,2-3,10-13,16-17H2,1H3,(H,34,35)/t20-/m0/s1.
What are the key properties of (3S)-1-[5-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[5-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 530.45 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168947293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).