N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide

C19H13F6N7O2 — CID 136604594

IUPACN-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(-c2nc3c(cnn3C)c(=O)[nH]2)n1
InChIInChI=1S/C19H13F6N7O2/c1-8-3-13(32(30-8)17-28-14-12(16(34)29-17)7-26-31(14)2)27-15(33)9-4-10(18(20,21)22)6-11(5-9)19(23,24)25/h3-7H,1-2H3,(H,27,33)(H,28,29,34)
InChIKeyBPQQFDUAOXBLER-UHFFFAOYSA-N
MW485.35 g/mol
LogP3.44
Rot. Bonds3

About N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide

N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 136604594) has the molecular formula C19H13F6N7O2 and a molecular weight of 485.35 g/mol. Its IUPAC name is N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID136604594
Molecular FormulaC19H13F6N7O2
Molecular Weight485.35 g/mol
Exact Mass485.10
IUPAC NameN-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(-c2nc3c(cnn3C)c(=O)[nH]2)n1
InChIInChI=1S/C19H13F6N7O2/c1-8-3-13(32(30-8)17-28-14-12(16(34)29-17)7-26-31(14)2)27-15(33)9-4-10(18(20,21)22)6-11(5-9)19(23,24)25/h3-7H,1-2H3,(H,27,33)(H,28,29,34)
InChIKeyBPQQFDUAOXBLER-UHFFFAOYSA-N
XLogP3.44
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.35
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136604664
3,4-difluoro-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136604674
N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]naphthalene-2-carboxamide
CID 136604596
3-chloro-2,2-dimethyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]propanamide
CID 136604558
4-ethoxy-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136604567
2-chloro-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136604575
2-(4-fluorophenyl)sulfanyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide
CID 136604647
N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3,5-dimethylbenzamide
CID 136604453
3-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136604251
2-(4-ethoxyphenoxy)-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide
CID 136604608
3,4-difluoro-N-[5-methyl-2-[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]benzamide
CID 135908820
4-butyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]cyclohexane-1-carboxamide
CID 136604553

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide (CID 136604594) is N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide is Cc1cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(-c2nc3c(cnn3C)c(=O)[nH]2)n1.
What is the InChIKey of N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is BPQQFDUAOXBLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N7O2/c1-8-3-13(32(30-8)17-28-14-12(16(34)29-17)7-26-31(14)2)27-15(33)9-4-10(18(20,21)22)6-11(5-9)19(23,24)25/h3-7H,1-2H3,(H,27,33)(H,28,29,34).
What are the key properties of N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide?
N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 485.35 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 136604594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).