[3-(methylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C21H22F3N7O2 — CID 155062115

IUPAC[3-(methylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCNc1ccn(C(=O)N2CCN(Cc3cc(Oc4cncnc4)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C21H22F3N7O2/c1-25-19-2-3-31(28-19)20(32)30-6-4-29(5-7-30)13-15-8-16(21(22,23)24)10-17(9-15)33-18-11-26-14-27-12-18/h2-3,8-12,14H,4-7,13H2,1H3,(H,25,28)
InChIKeyCGQWTPCNOQWOED-UHFFFAOYSA-N
MW461.45 g/mol
LogP3.31
Rot. Bonds5

About [3-(methylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

[3-(methylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 155062115) has the molecular formula C21H22F3N7O2 and a molecular weight of 461.45 g/mol. Its IUPAC name is [3-(methylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(methylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID155062115
Molecular FormulaC21H22F3N7O2
Molecular Weight461.45 g/mol
Exact Mass461.18
IUPAC Name[3-(methylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCNc1ccn(C(=O)N2CCN(Cc3cc(Oc4cncnc4)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C21H22F3N7O2/c1-25-19-2-3-31(28-19)20(32)30-6-4-29(5-7-30)13-15-8-16(21(22,23)24)10-17(9-15)33-18-11-26-14-27-12-18/h2-3,8-12,14H,4-7,13H2,1H3,(H,25,28)
InChIKeyCGQWTPCNOQWOED-UHFFFAOYSA-N
XLogP3.31
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-(methylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 155062115) is [3-(methylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-(methylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-(methylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is CNc1ccn(C(=O)N2CCN(Cc3cc(Oc4cncnc4)cc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of [3-(methylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is CGQWTPCNOQWOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O2/c1-25-19-2-3-31(28-19)20(32)30-6-4-29(5-7-30)13-15-8-16(21(22,23)24)10-17(9-15)33-18-11-26-14-27-12-18/h2-3,8-12,14H,4-7,13H2,1H3,(H,25,28).
What are the key properties of [3-(methylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
[3-(methylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 461.45 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 155062115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).