[3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone

C17H19ClF3N5O2 — CID 3653213

IUPAC[3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2nn3c(c2Cl)NC(c2ccco2)CC3C(F)(F)F)CC1
InChIInChI=1S/C17H19ClF3N5O2/c1-24-4-6-25(7-5-24)16(27)14-13(18)15-22-10(11-3-2-8-28-11)9-12(17(19,20)21)26(15)23-14/h2-3,8,10,12,22H,4-7,9H2,1H3
InChIKeyMOCAMHKUSUJEOW-UHFFFAOYSA-N
MW417.82 g/mol
LogP3.18
Rot. Bonds2

About [3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone

[3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 3653213) has the molecular formula C17H19ClF3N5O2 and a molecular weight of 417.82 g/mol. Its IUPAC name is [3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID3653213
Molecular FormulaC17H19ClF3N5O2
Molecular Weight417.82 g/mol
Exact Mass417.12
IUPAC Name[3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2nn3c(c2Cl)NC(c2ccco2)CC3C(F)(F)F)CC1
InChIInChI=1S/C17H19ClF3N5O2/c1-24-4-6-25(7-5-24)16(27)14-13(18)15-22-10(11-3-2-8-28-11)9-12(17(19,20)21)26(15)23-14/h2-3,8,10,12,22H,4-7,9H2,1H3
InChIKeyMOCAMHKUSUJEOW-UHFFFAOYSA-N
XLogP3.18
TPSA66.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

azepan-1-yl-[3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 3607702
[(5S,7S)-3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 1367928
[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 3133889
N-tert-butyl-3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 5172428
[4-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 135414181
[(5R,7S)-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 1042235
(5R,7R)-3-chloro-N-cyclohexyl-5-(furan-2-yl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1127749
(4-benzylpiperazin-1-yl)-[3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 3133895
(5R,7R)-3-chloro-5-(furan-2-yl)-N-[(1S)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136772251
(4-benzhydrylpiperazin-1-yl)-[(5S,7R)-3-bromo-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 136748122
(5S,7R)-3-chloro-N-(2-chloro-3-pyridinyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013850
[4-[(5R,7R)-3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 1127903

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 3653213) is [3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2nn3c(c2Cl)NC(c2ccco2)CC3C(F)(F)F)CC1.
What is the InChIKey of [3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is MOCAMHKUSUJEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N5O2/c1-24-4-6-25(7-5-24)16(27)14-13(18)15-22-10(11-3-2-8-28-11)9-12(17(19,20)21)26(15)23-14/h2-3,8,10,12,22H,4-7,9H2,1H3.
What are the key properties of [3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
[3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 417.82 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 3653213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).