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

C18H18ClN5O3 — CID 19470444

IUPAC3-[3-[[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCc1ccc(Cn2cc(Cl)c(NC(=O)c3ccn(CCC(=O)O)n3)n2)cc1
InChIInChI=1S/C18H18ClN5O3/c1-12-2-4-13(5-3-12)10-24-11-14(19)17(22-24)20-18(27)15-6-8-23(21-15)9-7-16(25)26/h2-6,8,11H,7,9-10H2,1H3,(H,25,26)(H,20,22,27)
InChIKeySWLNSWMHXUDENY-UHFFFAOYSA-N
MW387.83 g/mol
LogP2.82
Rot. Bonds7

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

3-[3-[[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19470444) has the molecular formula C18H18ClN5O3 and a molecular weight of 387.83 g/mol. Its IUPAC name is 3-[3-[[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19470444
Molecular FormulaC18H18ClN5O3
Molecular Weight387.83 g/mol
Exact Mass387.11
IUPAC Name3-[3-[[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCc1ccc(Cn2cc(Cl)c(NC(=O)c3ccn(CCC(=O)O)n3)n2)cc1
InChIInChI=1S/C18H18ClN5O3/c1-12-2-4-13(5-3-12)10-24-11-14(19)17(22-24)20-18(27)15-6-8-23(21-15)9-7-16(25)26/h2-6,8,11H,7,9-10H2,1H3,(H,25,26)(H,20,22,27)
InChIKeySWLNSWMHXUDENY-UHFFFAOYSA-N
XLogP2.82
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[(4-methylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506568
3-[3-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506618
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19262280
N-(1-benzyl-4-chloropyrazol-3-yl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271177
N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273496
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19277832
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19277524
N-(1-benzyl-4-chloropyrazol-3-yl)-2-methylbenzamide
CID 19400825
3-[3-[(1-benzylpyrazol-4-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506527
N-(1-benzyl-4-chloropyrazol-3-yl)-2,5-dimethylbenzamide
CID 19400769
3-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506598
N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19271803

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid (CID 19470444) is 3-[3-[[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid is Cc1ccc(Cn2cc(Cl)c(NC(=O)c3ccn(CCC(=O)O)n3)n2)cc1.
What is the InChIKey of 3-[3-[[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is SWLNSWMHXUDENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3/c1-12-2-4-13(5-3-12)10-24-11-14(19)17(22-24)20-18(27)15-6-8-23(21-15)9-7-16(25)26/h2-6,8,11H,7,9-10H2,1H3,(H,25,26)(H,20,22,27).
What are the key properties of 3-[3-[[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
3-[3-[[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 387.83 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19470444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).