[3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone

C19H16Cl2F3N5O — CID 1113838

IUPAC[3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2nn3c(C(F)(F)F)cc(-c4ccc(Cl)cc4)nc3c2Cl)CC1
InChIInChI=1S/C19H16Cl2F3N5O/c1-27-6-8-28(9-7-27)18(30)16-15(21)17-25-13(11-2-4-12(20)5-3-11)10-14(19(22,23)24)29(17)26-16/h2-5,10H,6-9H2,1H3
InChIKeyDNEQQZJCEXXTEI-UHFFFAOYSA-N
MW458.27 g/mol
LogP4.11
Rot. Bonds2

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

[3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 1113838) has the molecular formula C19H16Cl2F3N5O and a molecular weight of 458.27 g/mol. Its IUPAC name is [3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID1113838
Molecular FormulaC19H16Cl2F3N5O
Molecular Weight458.27 g/mol
Exact Mass457.07
IUPAC Name[3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2nn3c(C(F)(F)F)cc(-c4ccc(Cl)cc4)nc3c2Cl)CC1
InChIInChI=1S/C19H16Cl2F3N5O/c1-27-6-8-28(9-7-27)18(30)16-15(21)17-25-13(11-2-4-12(20)5-3-11)10-14(19(22,23)24)29(17)26-16/h2-5,10H,6-9H2,1H3
InChIKeyDNEQQZJCEXXTEI-UHFFFAOYSA-N
XLogP4.11
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.27
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 1113838) is [3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2nn3c(C(F)(F)F)cc(-c4ccc(Cl)cc4)nc3c2Cl)CC1.
What is the InChIKey of [3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is DNEQQZJCEXXTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F3N5O/c1-27-6-8-28(9-7-27)18(30)16-15(21)17-25-13(11-2-4-12(20)5-3-11)10-14(19(22,23)24)29(17)26-16/h2-5,10H,6-9H2,1H3.
What are the key properties of [3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
[3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 458.27 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 1113838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).