1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxylic acid;hydrochloride

C18H24ClN3O3 — CID 66933342

IUPAC1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxylic acid;hydrochloride
SMILESC[C@H]1CCCN1CCCOc1ccc(-n2cc(C(=O)O)cn2)cc1.Cl
InChIInChI=1S/C18H23N3O3.ClH/c1-14-4-2-9-20(14)10-3-11-24-17-7-5-16(6-8-17)21-13-15(12-19-21)18(22)23;/h5-8,12-14H,2-4,9-11H2,1H3,(H,22,23);1H/t14-;/m0./s1
InChIKeyNGXFKUCVBMIXNH-UQKRIMTDSA-N
MW365.86 g/mol
LogP3.25
Rot. Bonds7

About 1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxylic acid;hydrochloride

1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxylic acid;hydrochloride (PubChem CID 66933342) has the molecular formula C18H24ClN3O3 and a molecular weight of 365.86 g/mol. Its IUPAC name is 1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxylic acid;hydrochloride
PubChem CID66933342
Molecular FormulaC18H24ClN3O3
Molecular Weight365.86 g/mol
Exact Mass365.15
IUPAC Name1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxylic acid;hydrochloride
SMILESC[C@H]1CCCN1CCCOc1ccc(-n2cc(C(=O)O)cn2)cc1.Cl
InChIInChI=1S/C18H23N3O3.ClH/c1-14-4-2-9-20(14)10-3-11-24-17-7-5-16(6-8-17)21-13-15(12-19-21)18(22)23;/h5-8,12-14H,2-4,9-11H2,1H3,(H,22,23);1H/t14-;/m0./s1
InChIKeyNGXFKUCVBMIXNH-UQKRIMTDSA-N
XLogP3.25
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 53.25
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-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-piperidin-1-ylmethanone
CID 58186900
[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-morpholin-4-ylmethanone;dihydrate
CID 142763044
[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone
CID 74819977
N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxamide
CID 59541712
1-[1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]pyrrolidin-2-one
CID 59541716
N-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-amine
CID 143805675
1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole-4-carboxylic acid
CID 152783651
N-[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]pyridine-3-carboxamide
CID 59541709
1-[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]piperidin-2-one
CID 59541730
[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 71622302
N-tert-butyl-1-[4-[3-(2,5-dimethylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxamide
CID 42610477
N-[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]pyridine-3-sulfonamide
CID 66933655

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxylic acid;hydrochloride (CID 66933342) is 1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxylic acid;hydrochloride is C[C@H]1CCCN1CCCOc1ccc(-n2cc(C(=O)O)cn2)cc1.Cl.
What is the InChIKey of 1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxylic acid;hydrochloride?
The InChIKey is NGXFKUCVBMIXNH-UQKRIMTDSA-N. The full InChI is InChI=1S/C18H23N3O3.ClH/c1-14-4-2-9-20(14)10-3-11-24-17-7-5-16(6-8-17)21-13-15(12-19-21)18(22)23;/h5-8,12-14H,2-4,9-11H2,1H3,(H,22,23);1H/t14-;/m0./s1.
What are the key properties of 1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxylic acid;hydrochloride?
1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxylic acid;hydrochloride has a molecular weight of 365.86 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 66933342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).