1-[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

C17H18F2N6O3 — CID 137101576

IUPAC1-[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCc1nn(CC2CCC(F)(F)CC2)c2c(=O)[nH]c(-n3cc(C(=O)O)cn3)nc12
InChIInChI=1S/C17H18F2N6O3/c1-9-12-13(24(23-9)7-10-2-4-17(18,19)5-3-10)14(26)22-16(21-12)25-8-11(6-20-25)15(27)28/h6,8,10H,2-5,7H2,1H3,(H,27,28)(H,21,22,26)
InChIKeyMXXBGTWXZSLZCU-UHFFFAOYSA-N
MW392.37 g/mol
LogP2.14
Rot. Bonds4

About 1-[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

1-[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137101576) has the molecular formula C17H18F2N6O3 and a molecular weight of 392.37 g/mol. Its IUPAC name is 1-[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137101576
Molecular FormulaC17H18F2N6O3
Molecular Weight392.37 g/mol
Exact Mass392.14
IUPAC Name1-[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCc1nn(CC2CCC(F)(F)CC2)c2c(=O)[nH]c(-n3cc(C(=O)O)cn3)nc12
InChIInChI=1S/C17H18F2N6O3/c1-9-12-13(24(23-9)7-10-2-4-17(18,19)5-3-10)14(26)22-16(21-12)25-8-11(6-20-25)15(27)28/h6,8,10H,2-5,7H2,1H3,(H,27,28)(H,21,22,26)
InChIKeyMXXBGTWXZSLZCU-UHFFFAOYSA-N
XLogP2.14
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[7-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 136252279
1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 136252306
1-[3-cyclopropyl-1-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137018918
1-[1-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137022533
1-[1-(cyclohexylmethyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137028751
1-[1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137029919
1-[1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137031359
1-[2-[(1S)-1-(3,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137031930
1-[3-cyclopropyl-1-[(1S)-1-(2,4-difluorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137032738
1-[1-(2-cyclohexylethyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137036962
1-[1-(cyclohexylmethyl)-7-oxo-3-(trifluoromethyl)-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137042868
1-[1-[(1S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137042875

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137101576) is 1-[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is Cc1nn(CC2CCC(F)(F)CC2)c2c(=O)[nH]c(-n3cc(C(=O)O)cn3)nc12.
What is the InChIKey of 1-[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is MXXBGTWXZSLZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N6O3/c1-9-12-13(24(23-9)7-10-2-4-17(18,19)5-3-10)14(26)22-16(21-12)25-8-11(6-20-25)15(27)28/h6,8,10H,2-5,7H2,1H3,(H,27,28)(H,21,22,26).
What are the key properties of 1-[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 392.37 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137101576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).