2-[4-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid

C17H21N7O3 — CID 19500800

IUPAC2-[4-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1cc(C)n(Cn2nc(C)c(NC(=O)c3cnn(CC(=O)O)c3)c2C)n1
InChIInChI=1S/C17H21N7O3/c1-10-5-11(2)23(20-10)9-24-13(4)16(12(3)21-24)19-17(27)14-6-18-22(7-14)8-15(25)26/h5-7H,8-9H2,1-4H3,(H,19,27)(H,25,26)
InChIKeyUKFDRTKTFREGDG-UHFFFAOYSA-N
MW371.40 g/mol
LogP1.35
Rot. Bonds6

About 2-[4-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid

2-[4-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 19500800) has the molecular formula C17H21N7O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is 2-[4-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid
PubChem CID19500800
Molecular FormulaC17H21N7O3
Molecular Weight371.40 g/mol
Exact Mass371.17
IUPAC Name2-[4-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1cc(C)n(Cn2nc(C)c(NC(=O)c3cnn(CC(=O)O)c3)c2C)n1
InChIInChI=1S/C17H21N7O3/c1-10-5-11(2)23(20-10)9-24-13(4)16(12(3)21-24)19-17(27)14-6-18-22(7-14)8-15(25)26/h5-7H,8-9H2,1-4H3,(H,19,27)(H,25,26)
InChIKeyUKFDRTKTFREGDG-UHFFFAOYSA-N
XLogP1.35
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471310
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-4-carboxamide
CID 19401965
N-[1-[(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide
CID 19591071
2-[4-[(1-ethylpyrazol-4-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500808
2-[4-[(3,5-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500464
2-[4-[(5-chloro-2-methylphenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500472
2-[3-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19501963
2-[4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19500657
2-[4-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19500814
2-[4-[[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500802
2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500506
2-[4-[[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500803

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid (CID 19500800) is 2-[4-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid is Cc1cc(C)n(Cn2nc(C)c(NC(=O)c3cnn(CC(=O)O)c3)c2C)n1.
What is the InChIKey of 2-[4-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is UKFDRTKTFREGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O3/c1-10-5-11(2)23(20-10)9-24-13(4)16(12(3)21-24)19-17(27)14-6-18-22(7-14)8-15(25)26/h5-7H,8-9H2,1-4H3,(H,19,27)(H,25,26).
What are the key properties of 2-[4-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid?
2-[4-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 371.40 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19500800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).