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

C18H17Cl2N5O3 — CID 19504766

IUPAC2-[4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCc1cc(NC(=O)c2cnn(C(C)C(=O)O)c2)nn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N5O3/c1-10-5-16(23-24(10)8-12-3-4-14(19)6-15(12)20)22-17(26)13-7-21-25(9-13)11(2)18(27)28/h3-7,9,11H,8H2,1-2H3,(H,27,28)(H,22,23,26)
InChIKeySNOTVFSLICILAO-UHFFFAOYSA-N
MW422.27 g/mol
LogP3.64
Rot. Bonds6

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

2-[4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19504766) has the molecular formula C18H17Cl2N5O3 and a molecular weight of 422.27 g/mol. Its IUPAC name is 2-[4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19504766
Molecular FormulaC18H17Cl2N5O3
Molecular Weight422.27 g/mol
Exact Mass421.07
IUPAC Name2-[4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCc1cc(NC(=O)c2cnn(C(C)C(=O)O)c2)nn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N5O3/c1-10-5-16(23-24(10)8-12-3-4-14(19)6-15(12)20)22-17(26)13-7-21-25(9-13)11(2)18(27)28/h3-7,9,11H,8H2,1-2H3,(H,27,28)(H,22,23,26)
InChIKeySNOTVFSLICILAO-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504765
2-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504685
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide
CID 19337185
4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496378
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19337383
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-ethoxybenzamide
CID 19337140
3-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471400
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-ethylbutanamide
CID 19337125
2-(4-chlorobenzoyl)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19337335
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19337293
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(pyrazol-1-ylmethyl)benzamide
CID 19337316
4-[(2,4-dichlorophenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19337198

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid (CID 19504766) is 2-[4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid is Cc1cc(NC(=O)c2cnn(C(C)C(=O)O)c2)nn1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is SNOTVFSLICILAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O3/c1-10-5-16(23-24(10)8-12-3-4-14(19)6-15(12)20)22-17(26)13-7-21-25(9-13)11(2)18(27)28/h3-7,9,11H,8H2,1-2H3,(H,27,28)(H,22,23,26).
What are the key properties of 2-[4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
2-[4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 422.27 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19504766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).