benzene-1,3-dicarboxylic acid;1-phenyl-3-pyridin-3-ylpyrazol-5-amine

C22H18N4O4 — CID 174704828

IUPACbenzene-1,3-dicarboxylic acid;1-phenyl-3-pyridin-3-ylpyrazol-5-amine
SMILESNc1cc(-c2cccnc2)nn1-c1ccccc1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H12N4.C8H6O4/c15-14-9-13(11-5-4-8-16-10-11)17-18(14)12-6-2-1-3-7-12;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-10H,15H2;1-4H,(H,9,10)(H,11,12)
InChIKeyDWCOBBHQHANUSM-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.60
Rot. Bonds4

About benzene-1,3-dicarboxylic acid;1-phenyl-3-pyridin-3-ylpyrazol-5-amine

benzene-1,3-dicarboxylic acid;1-phenyl-3-pyridin-3-ylpyrazol-5-amine (PubChem CID 174704828) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;1-phenyl-3-pyridin-3-ylpyrazol-5-amine.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;1-phenyl-3-pyridin-3-ylpyrazol-5-amine
PubChem CID174704828
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Namebenzene-1,3-dicarboxylic acid;1-phenyl-3-pyridin-3-ylpyrazol-5-amine
SMILESNc1cc(-c2cccnc2)nn1-c1ccccc1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H12N4.C8H6O4/c15-14-9-13(11-5-4-8-16-10-11)17-18(14)12-6-2-1-3-7-12;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-10H,15H2;1-4H,(H,9,10)(H,11,12)
InChIKeyDWCOBBHQHANUSM-UHFFFAOYSA-N
XLogP3.60
TPSA131.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-phenyl-3-pyridin-3-ylpyrazole-5-carboxylic acid
CID 82370993
3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid
CID 24786705
3-(5-fluoro-3-pyridinyl)-1-phenylpyrazol-5-amine
CID 104785958
3-pyridin-3-ylbenzoic acid
CID 2795575
2-(5-amino-3-pyridin-3-ylpyrazol-1-yl)acetic acid
CID 121214144
1-(3-methylphenyl)-3-pyridin-3-ylpyrazole-5-carboxylic acid
CID 2381730
3-methoxy-N-(1-phenyl-3-pyridin-3-ylpyrazol-5-yl)benzamide
CID 134798353
3-(4-iodophenyl)-1-phenylpyrazol-5-amine
CID 43336728
3-methyl-1-phenyl-6-pyridin-3-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 25247551
3-(3,5-dichlorophenyl)-1-phenylpyrazol-5-amine
CID 43336748
3-(3-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoic acid
CID 82587357
3,4-dipyridin-3-ylbenzoic acid
CID 46316417

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;1-phenyl-3-pyridin-3-ylpyrazol-5-amine?
The IUPAC name of benzene-1,3-dicarboxylic acid;1-phenyl-3-pyridin-3-ylpyrazol-5-amine (CID 174704828) is benzene-1,3-dicarboxylic acid;1-phenyl-3-pyridin-3-ylpyrazol-5-amine.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;1-phenyl-3-pyridin-3-ylpyrazol-5-amine?
The canonical SMILES for benzene-1,3-dicarboxylic acid;1-phenyl-3-pyridin-3-ylpyrazol-5-amine is Nc1cc(-c2cccnc2)nn1-c1ccccc1.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;1-phenyl-3-pyridin-3-ylpyrazol-5-amine?
The InChIKey is DWCOBBHQHANUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4.C8H6O4/c15-14-9-13(11-5-4-8-16-10-11)17-18(14)12-6-2-1-3-7-12;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-10H,15H2;1-4H,(H,9,10)(H,11,12).
What are the key properties of benzene-1,3-dicarboxylic acid;1-phenyl-3-pyridin-3-ylpyrazol-5-amine?
benzene-1,3-dicarboxylic acid;1-phenyl-3-pyridin-3-ylpyrazol-5-amine has a molecular weight of 402.41 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;1-phenyl-3-pyridin-3-ylpyrazol-5-amine is sourced from PubChem (CID 174704828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).