2-[4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid

C18H18ClN5O3 — CID 19504809

IUPAC2-[4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCc1cccc(Cn2cc(Cl)c(NC(=O)c3cnn(C(C)C(=O)O)c3)n2)c1
InChIInChI=1S/C18H18ClN5O3/c1-11-4-3-5-13(6-11)8-23-10-15(19)16(22-23)21-17(25)14-7-20-24(9-14)12(2)18(26)27/h3-7,9-10,12H,8H2,1-2H3,(H,26,27)(H,21,22,25)
InChIKeyPOOSVKOQKXQPIV-UHFFFAOYSA-N
MW387.83 g/mol
LogP2.99
Rot. Bonds6

About 2-[4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid

2-[4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19504809) has the molecular formula C18H18ClN5O3 and a molecular weight of 387.83 g/mol. Its IUPAC name is 2-[4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19504809
Molecular FormulaC18H18ClN5O3
Molecular Weight387.83 g/mol
Exact Mass387.11
IUPAC Name2-[4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCc1cccc(Cn2cc(Cl)c(NC(=O)c3cnn(C(C)C(=O)O)c3)n2)c1
InChIInChI=1S/C18H18ClN5O3/c1-11-4-3-5-13(6-11)8-23-10-15(19)16(22-23)21-17(25)14-7-20-24(9-14)12(2)18(26)27/h3-7,9-10,12H,8H2,1-2H3,(H,26,27)(H,21,22,25)
InChIKeyPOOSVKOQKXQPIV-UHFFFAOYSA-N
XLogP2.99
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504840
2-[4-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504686
2-[4-[[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504633
4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496420
2-[4-[[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500822
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-4-methylbenzamide
CID 19402743
2-[4-[[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504765
2-[4-[(2,6-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19502901
2-[4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504677
N-(1-benzyl-4-chloropyrazol-3-yl)-2,5-dimethylbenzamide
CID 19400769
2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19502903
N-[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 44824679

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid (CID 19504809) is 2-[4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid is Cc1cccc(Cn2cc(Cl)c(NC(=O)c3cnn(C(C)C(=O)O)c3)n2)c1.
What is the InChIKey of 2-[4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is POOSVKOQKXQPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3/c1-11-4-3-5-13(6-11)8-23-10-15(19)16(22-23)21-17(25)14-7-20-24(9-14)12(2)18(26)27/h3-7,9-10,12H,8H2,1-2H3,(H,26,27)(H,21,22,25).
What are the key properties of 2-[4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
2-[4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 387.83 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19504809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).