[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

C16H20ClF3N6O — CID 19279506

IUPAC[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(C)cc1CN1CCN(C(=O)c2nn(C)c(C(F)(F)F)c2Cl)CC1
InChIInChI=1S/C16H20ClF3N6O/c1-10-11(8-23(2)21-10)9-25-4-6-26(7-5-25)15(27)13-12(17)14(16(18,19)20)24(3)22-13/h8H,4-7,9H2,1-3H3
InChIKeyFYOGZFGEEWQRPE-UHFFFAOYSA-N
MW404.82 g/mol
LogP2.09
Rot. Bonds3

About [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 19279506) has the molecular formula C16H20ClF3N6O and a molecular weight of 404.82 g/mol. Its IUPAC name is [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID19279506
Molecular FormulaC16H20ClF3N6O
Molecular Weight404.82 g/mol
Exact Mass404.13
IUPAC Name[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(C)cc1CN1CCN(C(=O)c2nn(C)c(C(F)(F)F)c2Cl)CC1
InChIInChI=1S/C16H20ClF3N6O/c1-10-11(8-23(2)21-10)9-25-4-6-26(7-5-25)15(27)13-12(17)14(16(18,19)20)24(3)22-13/h8H,4-7,9H2,1-3H3
InChIKeyFYOGZFGEEWQRPE-UHFFFAOYSA-N
XLogP2.09
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.82
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (CID 19279506) is [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is Cc1nn(C)cc1CN1CCN(C(=O)c2nn(C)c(C(F)(F)F)c2Cl)CC1.
What is the InChIKey of [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is FYOGZFGEEWQRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3N6O/c1-10-11(8-23(2)21-10)9-25-4-6-26(7-5-25)15(27)13-12(17)14(16(18,19)20)24(3)22-13/h8H,4-7,9H2,1-3H3.
What are the key properties of [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 404.82 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19279506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).