5-methylbenzene-1,3-dicarboxylic acid;N-(pyridin-2-ylmethyl)-1H-pyrazol-5-amine

C18H18N4O4 — CID 174601978

IUPAC5-methylbenzene-1,3-dicarboxylic acid;N-(pyridin-2-ylmethyl)-1H-pyrazol-5-amine
SMILESCc1cc(C(=O)O)cc(C(=O)O)c1.c1ccc(CNc2ccn[nH]2)nc1
InChIInChI=1S/C9H10N4.C9H8O4/c1-2-5-10-8(3-1)7-11-9-4-6-12-13-9;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h1-6H,7H2,(H2,11,12,13);2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyAFPBBXSTSIHPCJ-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.81
Rot. Bonds5

About 5-methylbenzene-1,3-dicarboxylic acid;N-(pyridin-2-ylmethyl)-1H-pyrazol-5-amine

5-methylbenzene-1,3-dicarboxylic acid;N-(pyridin-2-ylmethyl)-1H-pyrazol-5-amine (PubChem CID 174601978) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 5-methylbenzene-1,3-dicarboxylic acid;N-(pyridin-2-ylmethyl)-1H-pyrazol-5-amine.

Molecular Properties

Compound Name5-methylbenzene-1,3-dicarboxylic acid;N-(pyridin-2-ylmethyl)-1H-pyrazol-5-amine
PubChem CID174601978
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name5-methylbenzene-1,3-dicarboxylic acid;N-(pyridin-2-ylmethyl)-1H-pyrazol-5-amine
SMILESCc1cc(C(=O)O)cc(C(=O)O)c1.c1ccc(CNc2ccn[nH]2)nc1
InChIInChI=1S/C9H10N4.C9H8O4/c1-2-5-10-8(3-1)7-11-9-4-6-12-13-9;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h1-6H,7H2,(H2,11,12,13);2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyAFPBBXSTSIHPCJ-UHFFFAOYSA-N
XLogP2.81
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid
CID 113378528
2-chloro-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid
CID 43343491
4-methyl-2-(pyridin-2-ylmethylamino)benzoic acid
CID 55107787
3-methyl-4-(pyridin-2-ylmethylamino)benzoic acid
CID 6472477
2-[3,5-bis[4-carboxy-6-(pyridin-2-ylmethylamino)-2-pyridinyl]cyclohexyl]-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid
CID 25125007
3-methyl-4-(pyridin-2-ylmethylamino)benzoate
CID 7420321
methyl 5-methyl-2-(pyridin-2-ylmethylamino)benzoate
CID 43679207
N-(2-chloro-4,6-dimethylphenyl)-2-(pyridin-2-ylmethylamino)pyridine-4-carboxamide
CID 109171754
2,2-dimethyl-N,N'-bis(pyridin-2-ylmethyl)propanediamide
CID 108963334
N-tert-butyl-6-methyl-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109329638
2-methyl-6-[(2-pyridin-2-ylethylamino)methyl]pyridine-4-carboxylic acid
CID 118909984
N-(4-methylphenyl)-4-(pyridin-2-ylmethylamino)pyridine-2-carboxamide
CID 109212856

Frequently Asked Questions

What is the IUPAC name of 5-methylbenzene-1,3-dicarboxylic acid;N-(pyridin-2-ylmethyl)-1H-pyrazol-5-amine?
The IUPAC name of 5-methylbenzene-1,3-dicarboxylic acid;N-(pyridin-2-ylmethyl)-1H-pyrazol-5-amine (CID 174601978) is 5-methylbenzene-1,3-dicarboxylic acid;N-(pyridin-2-ylmethyl)-1H-pyrazol-5-amine.
What is the SMILES notation for 5-methylbenzene-1,3-dicarboxylic acid;N-(pyridin-2-ylmethyl)-1H-pyrazol-5-amine?
The canonical SMILES for 5-methylbenzene-1,3-dicarboxylic acid;N-(pyridin-2-ylmethyl)-1H-pyrazol-5-amine is Cc1cc(C(=O)O)cc(C(=O)O)c1.c1ccc(CNc2ccn[nH]2)nc1.
What is the InChIKey of 5-methylbenzene-1,3-dicarboxylic acid;N-(pyridin-2-ylmethyl)-1H-pyrazol-5-amine?
The InChIKey is AFPBBXSTSIHPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4.C9H8O4/c1-2-5-10-8(3-1)7-11-9-4-6-12-13-9;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h1-6H,7H2,(H2,11,12,13);2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 5-methylbenzene-1,3-dicarboxylic acid;N-(pyridin-2-ylmethyl)-1H-pyrazol-5-amine?
5-methylbenzene-1,3-dicarboxylic acid;N-(pyridin-2-ylmethyl)-1H-pyrazol-5-amine has a molecular weight of 354.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylbenzene-1,3-dicarboxylic acid;N-(pyridin-2-ylmethyl)-1H-pyrazol-5-amine is sourced from PubChem (CID 174601978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).