1-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid

C17H15ClFN5O3 — CID 19502775

IUPAC1-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESCc1cc(NC(=O)Cn2cc(C(=O)O)cn2)nn1Cc1c(F)cccc1Cl
InChIInChI=1S/C17H15ClFN5O3/c1-10-5-15(21-16(25)9-23-7-11(6-20-23)17(26)27)22-24(10)8-12-13(18)3-2-4-14(12)19/h2-7H,8-9H2,1H3,(H,26,27)(H,21,22,25)
InChIKeyOBZZGYODMORBHB-UHFFFAOYSA-N
MW391.79 g/mol
LogP2.57
Rot. Bonds6

About 1-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid

1-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid (PubChem CID 19502775) has the molecular formula C17H15ClFN5O3 and a molecular weight of 391.79 g/mol. Its IUPAC name is 1-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
PubChem CID19502775
Molecular FormulaC17H15ClFN5O3
Molecular Weight391.79 g/mol
Exact Mass391.08
IUPAC Name1-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESCc1cc(NC(=O)Cn2cc(C(=O)O)cn2)nn1Cc1c(F)cccc1Cl
InChIInChI=1S/C17H15ClFN5O3/c1-10-5-15(21-16(25)9-23-7-11(6-20-23)17(26)27)22-24(10)8-12-13(18)3-2-4-14(12)19/h2-7H,8-9H2,1H3,(H,26,27)(H,21,22,25)
InChIKeyOBZZGYODMORBHB-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

1-[2-[(1-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502770
1-[2-[[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502836
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-phenylpropanamide
CID 19335401
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]cyclopropanecarboxamide
CID 19335415
2-[3-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19501943
3-(4-chloropyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19339532
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503986
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide
CID 19339215
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2,5-dimethylbenzamide
CID 19339288
N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19339660
2-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19493982
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 19335444

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid (CID 19502775) is 1-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid is Cc1cc(NC(=O)Cn2cc(C(=O)O)cn2)nn1Cc1c(F)cccc1Cl.
What is the InChIKey of 1-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The InChIKey is OBZZGYODMORBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN5O3/c1-10-5-15(21-16(25)9-23-7-11(6-20-23)17(26)27)22-24(10)8-12-13(18)3-2-4-14(12)19/h2-7H,8-9H2,1H3,(H,26,27)(H,21,22,25).
What are the key properties of 1-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
1-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic 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 1-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19502775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).