N-[[4-[3-chloro-2-methyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine

C20H27ClF3N3O — CID 149417171

IUPACN-[[4-[3-chloro-2-methyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine
SMILESCCCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)c(OC(C)C)c(Cl)c1C
InChIInChI=1S/C20H27ClF3N3O/c1-6-7-8-27(5)11-17-15(10-25-26-17)14-9-16(20(22,23)24)19(28-12(2)3)18(21)13(14)4/h9-10,12H,6-8,11H2,1-5H3,(H,25,26)
InChIKeyYSKFJYWGEGUSRW-UHFFFAOYSA-N
MW417.90 g/mol
LogP6.08
Rot. Bonds8

About N-[[4-[3-chloro-2-methyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine

N-[[4-[3-chloro-2-methyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine (PubChem CID 149417171) has the molecular formula C20H27ClF3N3O and a molecular weight of 417.90 g/mol. Its IUPAC name is N-[[4-[3-chloro-2-methyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[4-[3-chloro-2-methyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine
PubChem CID149417171
Molecular FormulaC20H27ClF3N3O
Molecular Weight417.90 g/mol
Exact Mass417.18
IUPAC NameN-[[4-[3-chloro-2-methyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine
SMILESCCCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)c(OC(C)C)c(Cl)c1C
InChIInChI=1S/C20H27ClF3N3O/c1-6-7-8-27(5)11-17-15(10-25-26-17)14-9-16(20(22,23)24)19(28-12(2)3)18(21)13(14)4/h9-10,12H,6-8,11H2,1-5H3,(H,25,26)
InChIKeyYSKFJYWGEGUSRW-UHFFFAOYSA-N
XLogP6.08
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.90
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-chloro-2-methyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine?
The IUPAC name of N-[[4-[3-chloro-2-methyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine (CID 149417171) is N-[[4-[3-chloro-2-methyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[[4-[3-chloro-2-methyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine?
The canonical SMILES for N-[[4-[3-chloro-2-methyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine is CCCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)c(OC(C)C)c(Cl)c1C.
What is the InChIKey of N-[[4-[3-chloro-2-methyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine?
The InChIKey is YSKFJYWGEGUSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClF3N3O/c1-6-7-8-27(5)11-17-15(10-25-26-17)14-9-16(20(22,23)24)19(28-12(2)3)18(21)13(14)4/h9-10,12H,6-8,11H2,1-5H3,(H,25,26).
What are the key properties of N-[[4-[3-chloro-2-methyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine?
N-[[4-[3-chloro-2-methyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine has a molecular weight of 417.90 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-chloro-2-methyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 149417171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).