1-[3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]propyl]pyrazole-4-carboxylic acid

C19H18N4O3 — CID 19483193

IUPAC1-[3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]propyl]pyrazole-4-carboxylic acid
SMILESO=C(CCn1cc(C(=O)O)cn1)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C19H18N4O3/c24-18(7-10-23-13-16(12-21-23)19(25)26)22-17-3-1-14(2-4-17)11-15-5-8-20-9-6-15/h1-6,8-9,12-13H,7,10-11H2,(H,22,24)(H,25,26)
InChIKeyMYTDKWDQZQGUPA-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.60
Rot. Bonds7

About 1-[3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]propyl]pyrazole-4-carboxylic acid

1-[3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]propyl]pyrazole-4-carboxylic acid (PubChem CID 19483193) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 1-[3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]propyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]propyl]pyrazole-4-carboxylic acid
PubChem CID19483193
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name1-[3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]propyl]pyrazole-4-carboxylic acid
SMILESO=C(CCn1cc(C(=O)O)cn1)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C19H18N4O3/c24-18(7-10-23-13-16(12-21-23)19(25)26)22-17-3-1-14(2-4-17)11-15-5-8-20-9-6-15/h1-6,8-9,12-13H,7,10-11H2,(H,22,24)(H,25,26)
InChIKeyMYTDKWDQZQGUPA-UHFFFAOYSA-N
XLogP2.60
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482893
1-[3-(3,4-dichloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482906
1-[3-(3,4-dimethylanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482916
1-[3-(3-chloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482990
1-[3-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]propyl]pyrazole-4-carboxylic acid
CID 19483026
1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrazole-4-carboxylic acid
CID 19482868
1-[3-(benzylamino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19622542
1-[3-[3-chloro-4-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483030
4-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 28788777
3-[5-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19491929
1-[3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483009
1-[2-(4-acetylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502529

Frequently Asked Questions

What is the IUPAC name of 1-[3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]propyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]propyl]pyrazole-4-carboxylic acid (CID 19483193) is 1-[3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]propyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]propyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]propyl]pyrazole-4-carboxylic acid is O=C(CCn1cc(C(=O)O)cn1)Nc1ccc(Cc2ccncc2)cc1.
What is the InChIKey of 1-[3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]propyl]pyrazole-4-carboxylic acid?
The InChIKey is MYTDKWDQZQGUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c24-18(7-10-23-13-16(12-21-23)19(25)26)22-17-3-1-14(2-4-17)11-15-5-8-20-9-6-15/h1-6,8-9,12-13H,7,10-11H2,(H,22,24)(H,25,26).
What are the key properties of 1-[3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]propyl]pyrazole-4-carboxylic acid?
1-[3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]propyl]pyrazole-4-carboxylic acid has a molecular weight of 350.38 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]propyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19483193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).