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

C19H19Cl2N5O4 — CID 19504399

IUPAC2-[3-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCc1nn(COc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1ccn(C(C)C(=O)O)n1
InChIInChI=1S/C19H19Cl2N5O4/c1-10-17(22-18(27)15-6-7-25(24-15)12(3)19(28)29)11(2)26(23-10)9-30-16-5-4-13(20)8-14(16)21/h4-8,12H,9H2,1-3H3,(H,22,27)(H,28,29)
InChIKeyCRRMOAWNBNMWMM-UHFFFAOYSA-N
MW452.30 g/mol
LogP3.94
Rot. Bonds7

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

2-[3-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19504399) has the molecular formula C19H19Cl2N5O4 and a molecular weight of 452.30 g/mol. Its IUPAC name is 2-[3-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19504399
Molecular FormulaC19H19Cl2N5O4
Molecular Weight452.30 g/mol
Exact Mass451.08
IUPAC Name2-[3-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCc1nn(COc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1ccn(C(C)C(=O)O)n1
InChIInChI=1S/C19H19Cl2N5O4/c1-10-17(22-18(27)15-6-7-25(24-15)12(3)19(28)29)11(2)26(23-10)9-30-16-5-4-13(20)8-14(16)21/h4-8,12H,9H2,1-3H3,(H,22,27)(H,28,29)
InChIKeyCRRMOAWNBNMWMM-UHFFFAOYSA-N
XLogP3.94
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]pyridine-2-carboxamide
CID 39853363
N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-methoxypropanamide
CID 39853747
5-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]amino]-5-oxopentanoic acid
CID 39853956
N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]pyridine-3-carboxamide
CID 39853354
N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]naphthalene-2-carboxamide
CID 39854201
N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-1-ethylpyrazole-4-carboxamide
CID 35525710
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(difluoromethyl)pyrazole-3-carboxamide
CID 19268457
1-[(2,4-dichlorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide
CID 19405876
6-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 56725302
1-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
CID 39854204
2-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504057
1-[(2,3-dichlorophenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide
CID 19269534

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[3-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid (CID 19504399) is 2-[3-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[3-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[3-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid is Cc1nn(COc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1ccn(C(C)C(=O)O)n1.
What is the InChIKey of 2-[3-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is CRRMOAWNBNMWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N5O4/c1-10-17(22-18(27)15-6-7-25(24-15)12(3)19(28)29)11(2)26(23-10)9-30-16-5-4-13(20)8-14(16)21/h4-8,12H,9H2,1-3H3,(H,22,27)(H,28,29).
What are the key properties of 2-[3-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
2-[3-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 452.30 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19504399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).