4-methylbenzoic acid;4-methyl-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]benzamide;1-(pyridin-4-ylmethyl)pyrazol-3-amine

C34H34N8O3 — CID 163685789

IUPAC4-methylbenzoic acid;4-methyl-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]benzamide;1-(pyridin-4-ylmethyl)pyrazol-3-amine
SMILESCc1ccc(C(=O)Nc2ccn(Cc3ccncc3)n2)cc1.Cc1ccc(C(=O)O)cc1.Nc1ccn(Cc2ccncc2)n1
InChIInChI=1S/C17H16N4O.C9H10N4.C8H8O2/c1-13-2-4-15(5-3-13)17(22)19-16-8-11-21(20-16)12-14-6-9-18-10-7-14;10-9-3-6-13(12-9)7-8-1-4-11-5-2-8;1-6-2-4-7(5-3-6)8(9)10/h2-11H,12H2,1H3,(H,19,20,22);1-6H,7H2,(H2,10,12);2-5H,1H3,(H,9,10)
InChIKeyJOTMFFAMWRCWTI-UHFFFAOYSA-N
MW602.70 g/mol
LogP5.49
Rot. Bonds7

About 4-methylbenzoic acid;4-methyl-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]benzamide;1-(pyridin-4-ylmethyl)pyrazol-3-amine

4-methylbenzoic acid;4-methyl-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]benzamide;1-(pyridin-4-ylmethyl)pyrazol-3-amine (PubChem CID 163685789) has the molecular formula C34H34N8O3 and a molecular weight of 602.70 g/mol. Its IUPAC name is 4-methylbenzoic acid;4-methyl-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]benzamide;1-(pyridin-4-ylmethyl)pyrazol-3-amine.

Molecular Properties

Compound Name4-methylbenzoic acid;4-methyl-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]benzamide;1-(pyridin-4-ylmethyl)pyrazol-3-amine
PubChem CID163685789
Molecular FormulaC34H34N8O3
Molecular Weight602.70 g/mol
Exact Mass602.28
IUPAC Name4-methylbenzoic acid;4-methyl-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]benzamide;1-(pyridin-4-ylmethyl)pyrazol-3-amine
SMILESCc1ccc(C(=O)Nc2ccn(Cc3ccncc3)n2)cc1.Cc1ccc(C(=O)O)cc1.Nc1ccn(Cc2ccncc2)n1
InChIInChI=1S/C17H16N4O.C9H10N4.C8H8O2/c1-13-2-4-15(5-3-13)17(22)19-16-8-11-21(20-16)12-14-6-9-18-10-7-14;10-9-3-6-13(12-9)7-8-1-4-11-5-2-8;1-6-2-4-7(5-3-6)8(9)10/h2-11H,12H2,1H3,(H,19,20,22);1-6H,7H2,(H2,10,12);2-5H,1H3,(H,9,10)
InChIKeyJOTMFFAMWRCWTI-UHFFFAOYSA-N
XLogP5.49
TPSA153.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.70
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methylbenzamide
CID 19285133
1-(pyridin-4-ylmethyl)pyrazol-3-amine
CID 47002773
N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-2H-benzotriazole-5-carboxamide
CID 51101879
N-(1-benzylpyrazol-3-yl)-4-ethylbenzamide
CID 19286300
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284667
carbon dioxide;1-chloro-4-ethylbenzene;3-(4-chlorophenyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]propanamide;1-(pyridin-4-ylmethyl)pyrazol-3-amine
CID 163734414
N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 51101500
ethyl 4-[[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]carbamoyl]benzoate
CID 138989642
4-acetyl-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1H-pyrrole-2-carboxamide
CID 51101878
1-(2-methoxy-5-methylphenyl)-6-oxo-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide
CID 166182010
N-(1-benzylpyrazol-3-yl)-3-methylbenzamide
CID 19286119
3-fluoro-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284554

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzoic acid;4-methyl-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]benzamide;1-(pyridin-4-ylmethyl)pyrazol-3-amine?
The IUPAC name of 4-methylbenzoic acid;4-methyl-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]benzamide;1-(pyridin-4-ylmethyl)pyrazol-3-amine (CID 163685789) is 4-methylbenzoic acid;4-methyl-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]benzamide;1-(pyridin-4-ylmethyl)pyrazol-3-amine.
What is the SMILES notation for 4-methylbenzoic acid;4-methyl-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]benzamide;1-(pyridin-4-ylmethyl)pyrazol-3-amine?
The canonical SMILES for 4-methylbenzoic acid;4-methyl-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]benzamide;1-(pyridin-4-ylmethyl)pyrazol-3-amine is Cc1ccc(C(=O)Nc2ccn(Cc3ccncc3)n2)cc1.Cc1ccc(C(=O)O)cc1.Nc1ccn(Cc2ccncc2)n1.
What is the InChIKey of 4-methylbenzoic acid;4-methyl-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]benzamide;1-(pyridin-4-ylmethyl)pyrazol-3-amine?
The InChIKey is JOTMFFAMWRCWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O.C9H10N4.C8H8O2/c1-13-2-4-15(5-3-13)17(22)19-16-8-11-21(20-16)12-14-6-9-18-10-7-14;10-9-3-6-13(12-9)7-8-1-4-11-5-2-8;1-6-2-4-7(5-3-6)8(9)10/h2-11H,12H2,1H3,(H,19,20,22);1-6H,7H2,(H2,10,12);2-5H,1H3,(H,9,10).
What are the key properties of 4-methylbenzoic acid;4-methyl-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]benzamide;1-(pyridin-4-ylmethyl)pyrazol-3-amine?
4-methylbenzoic acid;4-methyl-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]benzamide;1-(pyridin-4-ylmethyl)pyrazol-3-amine has a molecular weight of 602.70 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzoic acid;4-methyl-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]benzamide;1-(pyridin-4-ylmethyl)pyrazol-3-amine is sourced from PubChem (CID 163685789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).