2-[4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid

C17H15Cl2N5O3 — CID 19504677

IUPAC2-[4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1cc(C(=O)Nc2ccn(Cc3c(Cl)cccc3Cl)n2)cn1
InChIInChI=1S/C17H15Cl2N5O3/c1-10(17(26)27)24-8-11(7-20-24)16(25)21-15-5-6-23(22-15)9-12-13(18)3-2-4-14(12)19/h2-8,10H,9H2,1H3,(H,26,27)(H,21,22,25)
InChIKeyWLFKIQQZDLXKKJ-UHFFFAOYSA-N
MW408.25 g/mol
LogP3.33
Rot. Bonds6

About 2-[4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid

2-[4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19504677) has the molecular formula C17H15Cl2N5O3 and a molecular weight of 408.25 g/mol. Its IUPAC name is 2-[4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19504677
Molecular FormulaC17H15Cl2N5O3
Molecular Weight408.25 g/mol
Exact Mass407.06
IUPAC Name2-[4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1cc(C(=O)Nc2ccn(Cc3c(Cl)cccc3Cl)n2)cn1
InChIInChI=1S/C17H15Cl2N5O3/c1-10(17(26)27)24-8-11(7-20-24)16(25)21-15-5-6-23(22-15)9-12-13(18)3-2-4-14(12)19/h2-8,10H,9H2,1H3,(H,26,27)(H,21,22,25)
InChIKeyWLFKIQQZDLXKKJ-UHFFFAOYSA-N
XLogP3.33
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(2,6-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19502901
2-[4-[[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504633
2-[4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504809
4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498683
2-[4-[[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504765
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-oxopropanamide
CID 19407145
2-[4-[(2-chlorophenyl)methylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19502955
2-[4-[[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504840
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dinitrobenzamide
CID 19407002
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 19407162
2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19502903
2-[5-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19485905

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid (CID 19504677) is 2-[4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid is CC(C(=O)O)n1cc(C(=O)Nc2ccn(Cc3c(Cl)cccc3Cl)n2)cn1.
What is the InChIKey of 2-[4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is WLFKIQQZDLXKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N5O3/c1-10(17(26)27)24-8-11(7-20-24)16(25)21-15-5-6-23(22-15)9-12-13(18)3-2-4-14(12)19/h2-8,10H,9H2,1H3,(H,26,27)(H,21,22,25).
What are the key properties of 2-[4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
2-[4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 408.25 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19504677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).