methyl 1-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carboxylate

C15H17N3O2 — CID 168512721

IUPACmethyl 1-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(-c2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C15H17N3O2/c1-20-15(19)14-8-11-18(16-14)13-6-4-12(5-7-13)17-9-2-3-10-17/h4-8,11H,2-3,9-10H2,1H3
InChIKeyWWSHRTOMSLNNCN-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.26
Rot. Bonds3

About methyl 1-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carboxylate

methyl 1-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carboxylate (PubChem CID 168512721) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 1-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carboxylate
PubChem CID168512721
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Namemethyl 1-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(-c2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C15H17N3O2/c1-20-15(19)14-8-11-18(16-14)13-6-4-12(5-7-13)17-9-2-3-10-17/h4-8,11H,2-3,9-10H2,1H3
InChIKeyWWSHRTOMSLNNCN-UHFFFAOYSA-N
XLogP2.26
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(4-methylphenyl)pyrazole-3-carboxylate
CID 14129279
dimethyl 4-pyrrolidin-1-ylpyridine-2,6-dicarboxylate
CID 138673928
methyl 3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoate
CID 118404812
1-phenyl-N-[(4-piperidin-1-ylphenyl)methyl]pyrazole-3-carboxamide
CID 71685669
dimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647045
methyl 1-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]pyrazole-3-carboxylate
CID 168536064
methoxymethyl 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 65365026
methyl 6-piperidin-1-ylquinoline-2-carboxylate
CID 82247475
2-amino-4-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407443
methyl 1-methyl-5-pyrrolidin-1-ylindazole-3-carboxylate
CID 168515151
1-(6-methoxycarbonylpyrazin-2-yl)pyrazole-3-carboxylic acid
CID 66457610
1-(4-methoxyphenyl)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]pyrazole-3-carboxamide
CID 94605143

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 1-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carboxylate (CID 168512721) is methyl 1-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carboxylate is COC(=O)c1ccn(-c2ccc(N3CCCC3)cc2)n1.
What is the InChIKey of methyl 1-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carboxylate?
The InChIKey is WWSHRTOMSLNNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-20-15(19)14-8-11-18(16-14)13-6-4-12(5-7-13)17-9-2-3-10-17/h4-8,11H,2-3,9-10H2,1H3.
What are the key properties of methyl 1-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carboxylate?
methyl 1-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 168512721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).