1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole-4-carboxylic acid

C17H21N3O3 — CID 152783651

IUPAC1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccc(OCCCN3CCCC3)cc2)c1
InChIInChI=1S/C17H21N3O3/c21-17(22)14-12-18-20(13-14)15-4-6-16(7-5-15)23-11-3-10-19-8-1-2-9-19/h4-7,12-13H,1-3,8-11H2,(H,21,22)
InChIKeyRSHMPPFRBNTZJP-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.44
Rot. Bonds7

About 1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole-4-carboxylic acid

1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole-4-carboxylic acid (PubChem CID 152783651) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole-4-carboxylic acid
PubChem CID152783651
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccc(OCCCN3CCCC3)cc2)c1
InChIInChI=1S/C17H21N3O3/c21-17(22)14-12-18-20(13-14)15-4-6-16(7-5-15)23-11-3-10-19-8-1-2-9-19/h4-7,12-13H,1-3,8-11H2,(H,21,22)
InChIKeyRSHMPPFRBNTZJP-UHFFFAOYSA-N
XLogP2.44
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.44
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

1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxylic acid;hydrochloride
CID 66933342
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
1-[6-oxo-7-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762390
[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-piperidin-1-ylmethanone
CID 58186900
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzoic acid
CID 18678227
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700
1-phenyl-4-(2-pyrrolidin-1-ylethoxy)pyrazole
CID 117234134
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
N-tert-butyl-1-[4-[3-(2,5-dimethylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxamide
CID 42610477
1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
CID 2944017
N-[4-(4-chloropyrazol-1-yl)phenyl]-4-(3-morpholin-4-ylpropoxy)benzamide
CID 156902307
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole-4-carboxylic acid (CID 152783651) is 1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2ccc(OCCCN3CCCC3)cc2)c1.
What is the InChIKey of 1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is RSHMPPFRBNTZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c21-17(22)14-12-18-20(13-14)15-4-6-16(7-5-15)23-11-3-10-19-8-1-2-9-19/h4-7,12-13H,1-3,8-11H2,(H,21,22).
What are the key properties of 1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole-4-carboxylic acid?
1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 152783651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).