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

C19H22F3N7O2 — CID 137049776

IUPAC7-ethyl-2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCn1ccc2c(=O)[nH]c(-n3ncc(C(=O)N4CCN(CC(F)(F)F)CC4)c3C)nc21
InChIInChI=1S/C19H22F3N7O2/c1-3-27-5-4-13-15(27)24-18(25-16(13)30)29-12(2)14(10-23-29)17(31)28-8-6-26(7-9-28)11-19(20,21)22/h4-5,10H,3,6-9,11H2,1-2H3,(H,24,25,30)
InChIKeyHKXAJCVDUZYQBK-UHFFFAOYSA-N
MW437.43 g/mol
LogP1.56
Rot. Bonds4

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

7-ethyl-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 137049776) has the molecular formula C19H22F3N7O2 and a molecular weight of 437.43 g/mol. Its IUPAC name is 7-ethyl-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-ethyl-2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID137049776
Molecular FormulaC19H22F3N7O2
Molecular Weight437.43 g/mol
Exact Mass437.18
IUPAC Name7-ethyl-2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCn1ccc2c(=O)[nH]c(-n3ncc(C(=O)N4CCN(CC(F)(F)F)CC4)c3C)nc21
InChIInChI=1S/C19H22F3N7O2/c1-3-27-5-4-13-15(27)24-18(25-16(13)30)29-12(2)14(10-23-29)17(31)28-8-6-26(7-9-28)11-19(20,21)22/h4-5,10H,3,6-9,11H2,1-2H3,(H,24,25,30)
InChIKeyHKXAJCVDUZYQBK-UHFFFAOYSA-N
XLogP1.56
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-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-ethyl-2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 137049776) is 7-ethyl-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-ethyl-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-ethyl-2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is CCn1ccc2c(=O)[nH]c(-n3ncc(C(=O)N4CCN(CC(F)(F)F)CC4)c3C)nc21.
What is the InChIKey of 7-ethyl-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 HKXAJCVDUZYQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N7O2/c1-3-27-5-4-13-15(27)24-18(25-16(13)30)29-12(2)14(10-23-29)17(31)28-8-6-26(7-9-28)11-19(20,21)22/h4-5,10H,3,6-9,11H2,1-2H3,(H,24,25,30).
What are the key properties of 7-ethyl-2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
7-ethyl-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 437.43 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-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 137049776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).