2-[3-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid

C17H15ClFN5O3 — CID 19501943

IUPAC2-[3-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1cc(NC(=O)c2ccn(CC(=O)O)n2)nn1Cc1c(F)cccc1Cl
InChIInChI=1S/C17H15ClFN5O3/c1-10-7-15(20-17(27)14-5-6-23(21-14)9-16(25)26)22-24(10)8-11-12(18)3-2-4-13(11)19/h2-7H,8-9H2,1H3,(H,25,26)(H,20,22,27)
InChIKeyWKIJOUPAJJZJOG-UHFFFAOYSA-N
MW391.79 g/mol
LogP2.57
Rot. Bonds6

About 2-[3-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid

2-[3-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 19501943) has the molecular formula C17H15ClFN5O3 and a molecular weight of 391.79 g/mol. Its IUPAC name is 2-[3-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
PubChem CID19501943
Molecular FormulaC17H15ClFN5O3
Molecular Weight391.79 g/mol
Exact Mass391.08
IUPAC Name2-[3-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1cc(NC(=O)c2ccn(CC(=O)O)n2)nn1Cc1c(F)cccc1Cl
InChIInChI=1S/C17H15ClFN5O3/c1-10-7-15(20-17(27)14-5-6-23(21-14)9-16(25)26)22-24(10)8-11-12(18)3-2-4-13(11)19/h2-7H,8-9H2,1H3,(H,25,26)(H,20,22,27)
InChIKeyWKIJOUPAJJZJOG-UHFFFAOYSA-N
XLogP2.57
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.79
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19501934
1-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470831
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]cyclopropanecarboxamide
CID 19335415
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2,5-dimethylbenzamide
CID 19339288
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-phenylpropanamide
CID 19335401
1-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502775
2-[5-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19482676
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 19335444
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442760
3-[3-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506618
N-(1-benzyl-5-methylpyrazol-3-yl)-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19337615
N-(1-benzyl-5-methylpyrazol-3-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19334987

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid (CID 19501943) is 2-[3-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid is Cc1cc(NC(=O)c2ccn(CC(=O)O)n2)nn1Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[3-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is WKIJOUPAJJZJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN5O3/c1-10-7-15(20-17(27)14-5-6-23(21-14)9-16(25)26)22-24(10)8-11-12(18)3-2-4-13(11)19/h2-7H,8-9H2,1H3,(H,25,26)(H,20,22,27).
What are the key properties of 2-[3-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid?
2-[3-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 391.79 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19501943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).