2-[4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid

C17H17N5O3 — CID 19500485

IUPAC2-[4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1ccccc1Cn1ccc(NC(=O)c2cnn(CC(=O)O)c2)n1
InChIInChI=1S/C17H17N5O3/c1-12-4-2-3-5-13(12)9-21-7-6-15(20-21)19-17(25)14-8-18-22(10-14)11-16(23)24/h2-8,10H,9,11H2,1H3,(H,23,24)(H,19,20,25)
InChIKeyIQUPTLDKHCWCHK-UHFFFAOYSA-N
MW339.36 g/mol
LogP1.77
Rot. Bonds6

About 2-[4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid

2-[4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 19500485) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 2-[4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
PubChem CID19500485
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name2-[4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1ccccc1Cn1ccc(NC(=O)c2cnn(CC(=O)O)c2)n1
InChIInChI=1S/C17H17N5O3/c1-12-4-2-3-5-13(12)9-21-7-6-15(20-21)19-17(25)14-8-18-22(10-14)11-16(23)24/h2-8,10H,9,11H2,1H3,(H,23,24)(H,19,20,25)
InChIKeyIQUPTLDKHCWCHK-UHFFFAOYSA-N
XLogP1.77
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazole-4-carboxamide
CID 19474492
2-[3-[3-(2-methylphenyl)propanoylamino]pyrazol-1-yl]acetic acid
CID 119230672
2,4-dimethyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284921
2,6-difluoro-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 17088808
1-ethyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 19280974
4-iodo-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19264112
4-chloro-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 1223563
2,5-dimethyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]furan-3-carboxamide
CID 35274045
1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395033
3-[4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471259
4-bromo-1,3-dimethyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazole-5-carboxamide
CID 19480334
1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19395055

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid (CID 19500485) is 2-[4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid is Cc1ccccc1Cn1ccc(NC(=O)c2cnn(CC(=O)O)c2)n1.
What is the InChIKey of 2-[4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is IQUPTLDKHCWCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-12-4-2-3-5-13(12)9-21-7-6-15(20-21)19-17(25)14-8-18-22(10-14)11-16(23)24/h2-8,10H,9,11H2,1H3,(H,23,24)(H,19,20,25).
What are the key properties of 2-[4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid?
2-[4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 339.36 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19500485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).