1-ethyl-4-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid

C18H23N3O2 — CID 122566893

IUPAC1-ethyl-4-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid
SMILESCCn1ncc(-c2cccc(C(C)N3CCCC3)c2)c1C(=O)O
InChIInChI=1S/C18H23N3O2/c1-3-21-17(18(22)23)16(12-19-21)15-8-6-7-14(11-15)13(2)20-9-4-5-10-20/h6-8,11-13H,3-5,9-10H2,1-2H3,(H,22,23)
InChIKeyMRTYSVKJTWHVNI-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.42
Rot. Bonds5

About 1-ethyl-4-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid

1-ethyl-4-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid (PubChem CID 122566893) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-ethyl-4-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid
PubChem CID122566893
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-ethyl-4-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid
SMILESCCn1ncc(-c2cccc(C(C)N3CCCC3)c2)c1C(=O)O
InChIInChI=1S/C18H23N3O2/c1-3-21-17(18(22)23)16(12-19-21)15-8-6-7-14(11-15)13(2)20-9-4-5-10-20/h6-8,11-13H,3-5,9-10H2,1-2H3,(H,22,23)
InChIKeyMRTYSVKJTWHVNI-UHFFFAOYSA-N
XLogP3.42
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-4-(4-fluoro-3-methylphenyl)pyrazole-5-carboxylic acid
CID 122568449
3-methyl-4-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyridine
CID 50959459
2-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 122565779
2-[4-methyl-2-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]phenoxy]acetamide
CID 125440907
2-(methylamino)-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]benzoic acid
CID 95213267
piperidin-1-yl-[4-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]phenyl]methanone
CID 97438053
2-[1-methyl-4-(3-propan-2-ylphenyl)pyrazol-5-yl]acetic acid
CID 167863116
4,6-dimethyl-2-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]pyridine-3-carboxamide
CID 95125725
N,N-dimethyl-6-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyridine-2-carboxamide
CID 77092102
5-ethyl-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole;formic acid
CID 172896626
3-(1-pyrrolidin-1-ylethyl)phenol
CID 13017918
2-methyl-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-imidazole
CID 95124127

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-ethyl-4-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid (CID 122566893) is 1-ethyl-4-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-4-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid is CCn1ncc(-c2cccc(C(C)N3CCCC3)c2)c1C(=O)O.
What is the InChIKey of 1-ethyl-4-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid?
The InChIKey is MRTYSVKJTWHVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-3-21-17(18(22)23)16(12-19-21)15-8-6-7-14(11-15)13(2)20-9-4-5-10-20/h6-8,11-13H,3-5,9-10H2,1-2H3,(H,22,23).
What are the key properties of 1-ethyl-4-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid?
1-ethyl-4-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid has a molecular weight of 313.40 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 122566893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).