7-methyl-2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

C18H20F3N7O2 — CID 137049832

IUPAC7-methyl-2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nc2c(ccn2C)c(=O)[nH]1
InChIInChI=1S/C18H20F3N7O2/c1-11-13(16(30)27-7-5-26(6-8-27)10-18(19,20)21)9-22-28(11)17-23-14-12(15(29)24-17)3-4-25(14)2/h3-4,9H,5-8,10H2,1-2H3,(H,23,24,29)
InChIKeyWOXBNUOGHIKQEQ-UHFFFAOYSA-N
MW423.40 g/mol
LogP1.08
Rot. Bonds3

About 7-methyl-2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

7-methyl-2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 137049832) has the molecular formula C18H20F3N7O2 and a molecular weight of 423.40 g/mol. Its IUPAC name is 7-methyl-2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-methyl-2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID137049832
Molecular FormulaC18H20F3N7O2
Molecular Weight423.40 g/mol
Exact Mass423.16
IUPAC Name7-methyl-2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nc2c(ccn2C)c(=O)[nH]1
InChIInChI=1S/C18H20F3N7O2/c1-11-13(16(30)27-7-5-26(6-8-27)10-18(19,20)21)9-22-28(11)17-23-14-12(15(29)24-17)3-4-25(14)2/h3-4,9H,5-8,10H2,1-2H3,(H,23,24,29)
InChIKeyWOXBNUOGHIKQEQ-UHFFFAOYSA-N
XLogP1.08
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 137049058
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CID 137049234
CID 137049234
CID 137049312
CID 137049312
CID 137049472
CID 137049472
CID 137049521
CID 137049521
CID 137049671
CID 137049671
CID 137049702
CID 137049702
CID 137049836
CID 137049836
CID 137049838
CID 137049838
CID 137128039
CID 137128039
CID 137128187
CID 137128187
CID 137128238
CID 137128238

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-methyl-2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 137049832) is 7-methyl-2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-methyl-2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-methyl-2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nc2c(ccn2C)c(=O)[nH]1.
What is the InChIKey of 7-methyl-2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is WOXBNUOGHIKQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7O2/c1-11-13(16(30)27-7-5-26(6-8-27)10-18(19,20)21)9-22-28(11)17-23-14-12(15(29)24-17)3-4-25(14)2/h3-4,9H,5-8,10H2,1-2H3,(H,23,24,29).
What are the key properties of 7-methyl-2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
7-methyl-2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 423.40 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 137049832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).