[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone

C20H21F2N5O2 — CID 1094033

IUPAC[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(C)CC4)c3n2)cc1
InChIInChI=1S/C20H21F2N5O2/c1-25-7-9-26(10-8-25)20(28)15-12-23-27-17(18(21)22)11-16(24-19(15)27)13-3-5-14(29-2)6-4-13/h3-6,11-12,18H,7-10H2,1-2H3
InChIKeyFQVOOPHRDVMCKS-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.73
Rot. Bonds4

About [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone

[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 1094033) has the molecular formula C20H21F2N5O2 and a molecular weight of 401.42 g/mol. Its IUPAC name is [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID1094033
Molecular FormulaC20H21F2N5O2
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(C)CC4)c3n2)cc1
InChIInChI=1S/C20H21F2N5O2/c1-25-7-9-26(10-8-25)20(28)15-12-23-27-17(18(21)22)11-16(24-19(15)27)13-3-5-14(29-2)6-4-13/h3-6,11-12,18H,7-10H2,1-2H3
InChIKeyFQVOOPHRDVMCKS-UHFFFAOYSA-N
XLogP2.73
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 1094033) is [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone is COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(C)CC4)c3n2)cc1.
What is the InChIKey of [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is FQVOOPHRDVMCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O2/c1-25-7-9-26(10-8-25)20(28)15-12-23-27-17(18(21)22)11-16(24-19(15)27)13-3-5-14(29-2)6-4-13/h3-6,11-12,18H,7-10H2,1-2H3.
What are the key properties of [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 401.42 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 1094033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).