1-[6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

C15H18ClF3N4O — CID 87740982

IUPAC1-[6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCCC(C)c1c(Cl)nc2c(C(C)=O)cnn2c1NC(C)C(F)(F)F
InChIInChI=1S/C15H18ClF3N4O/c1-5-7(2)11-12(16)22-13-10(8(3)24)6-20-23(13)14(11)21-9(4)15(17,18)19/h6-7,9,21H,5H2,1-4H3
InChIKeyNBRQPFHLFGTCIN-UHFFFAOYSA-N
MW362.78 g/mol
LogP4.46
Rot. Bonds5

About 1-[6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

1-[6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (PubChem CID 87740982) has the molecular formula C15H18ClF3N4O and a molecular weight of 362.78 g/mol. Its IUPAC name is 1-[6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
PubChem CID87740982
Molecular FormulaC15H18ClF3N4O
Molecular Weight362.78 g/mol
Exact Mass362.11
IUPAC Name1-[6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCCC(C)c1c(Cl)nc2c(C(C)=O)cnn2c1NC(C)C(F)(F)F
InChIInChI=1S/C15H18ClF3N4O/c1-5-7(2)11-12(16)22-13-10(8(3)24)6-20-23(13)14(11)21-9(4)15(17,18)19/h6-7,9,21H,5H2,1-4H3
InChIKeyNBRQPFHLFGTCIN-UHFFFAOYSA-N
XLogP4.46
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.78
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The IUPAC name of 1-[6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (CID 87740982) is 1-[6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.
What is the SMILES notation for 1-[6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The canonical SMILES for 1-[6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is CCC(C)c1c(Cl)nc2c(C(C)=O)cnn2c1NC(C)C(F)(F)F.
What is the InChIKey of 1-[6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The InChIKey is NBRQPFHLFGTCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3N4O/c1-5-7(2)11-12(16)22-13-10(8(3)24)6-20-23(13)14(11)21-9(4)15(17,18)19/h6-7,9,21H,5H2,1-4H3.
What are the key properties of 1-[6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
1-[6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone has a molecular weight of 362.78 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is sourced from PubChem (CID 87740982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).