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

C18H17Cl2N5O3 — CID 19482340

IUPAC2-[5-[[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1ccnn1CC(=O)O
InChIInChI=1S/C18H17Cl2N5O3/c1-10-17(22-18(28)15-5-6-21-25(15)9-16(26)27)11(2)24(23-10)8-12-3-4-13(19)7-14(12)20/h3-7H,8-9H2,1-2H3,(H,22,28)(H,26,27)
InChIKeyWJDABMMSKKGEFN-UHFFFAOYSA-N
MW422.27 g/mol
LogP3.39
Rot. Bonds6

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

2-[5-[[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 19482340) has the molecular formula C18H17Cl2N5O3 and a molecular weight of 422.27 g/mol. Its IUPAC name is 2-[5-[[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid
PubChem CID19482340
Molecular FormulaC18H17Cl2N5O3
Molecular Weight422.27 g/mol
Exact Mass421.07
IUPAC Name2-[5-[[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1ccnn1CC(=O)O
InChIInChI=1S/C18H17Cl2N5O3/c1-10-17(22-18(28)15-5-6-21-25(15)9-16(26)27)11(2)24(23-10)8-12-3-4-13(19)7-14(12)20/h3-7H,8-9H2,1-2H3,(H,22,28)(H,26,27)
InChIKeyWJDABMMSKKGEFN-UHFFFAOYSA-N
XLogP3.39
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19482356
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476051
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-methylpyrazol-1-yl)acetamide
CID 19526401
2-[5-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487672
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpyrazole-3-carboxamide
CID 4248327
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516484
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(difluoromethyl)pyrazole-3-carboxamide
CID 19268457
2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 17088754
4-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481509
4-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267862
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480627
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide
CID 3623395

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid (CID 19482340) is 2-[5-[[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid is Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1ccnn1CC(=O)O.
What is the InChIKey of 2-[5-[[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is WJDABMMSKKGEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O3/c1-10-17(22-18(28)15-5-6-21-25(15)9-16(26)27)11(2)24(23-10)8-12-3-4-13(19)7-14(12)20/h3-7H,8-9H2,1-2H3,(H,22,28)(H,26,27).
What are the key properties of 2-[5-[[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid?
2-[5-[[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 422.27 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19482340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).