1-butyl-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methylpyrazol-3-amine

C18H24F3N3O2 — CID 19625985

IUPAC1-butyl-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methylpyrazol-3-amine
SMILESCCCCn1nc(NCc2ccc(OCC(F)(F)F)c(OC)c2)cc1C
InChIInChI=1S/C18H24F3N3O2/c1-4-5-8-24-13(2)9-17(23-24)22-11-14-6-7-15(16(10-14)25-3)26-12-18(19,20)21/h6-7,9-10H,4-5,8,11-12H2,1-3H3,(H,22,23)
InChIKeyKBVRNKIKTBUVKE-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.55
Rot. Bonds9

About 1-butyl-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methylpyrazol-3-amine

1-butyl-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methylpyrazol-3-amine (PubChem CID 19625985) has the molecular formula C18H24F3N3O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 1-butyl-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methylpyrazol-3-amine.

Molecular Properties

Compound Name1-butyl-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methylpyrazol-3-amine
PubChem CID19625985
Molecular FormulaC18H24F3N3O2
Molecular Weight371.40 g/mol
Exact Mass371.18
IUPAC Name1-butyl-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methylpyrazol-3-amine
SMILESCCCCn1nc(NCc2ccc(OCC(F)(F)F)c(OC)c2)cc1C
InChIInChI=1S/C18H24F3N3O2/c1-4-5-8-24-13(2)9-17(23-24)22-11-14-6-7-15(16(10-14)25-3)26-12-18(19,20)21/h6-7,9-10H,4-5,8,11-12H2,1-3H3,(H,22,23)
InChIKeyKBVRNKIKTBUVKE-UHFFFAOYSA-N
XLogP4.55
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-butyl-N-[(3-methoxyphenyl)methyl]-5-methylpyrazol-3-amine
CID 19625975
1-butyl-N-[(3,5-dimethoxyphenyl)methyl]-5-methylpyrazol-3-amine
CID 19625980
4-[[(1-butyl-5-methylpyrazol-3-yl)amino]methyl]phenol
CID 19627562
3-(3,5-dimethylpyrazol-1-yl)-N-[(3-methoxy-4-propoxyphenyl)methyl]propan-1-amine
CID 78804390
1-ethyl-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-4-amine
CID 19625865
N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine
CID 133318041
N-[(3-fluoro-4-methoxyphenyl)methyl]-1,5-dimethylpyrazol-3-amine
CID 113290173
2-[[(1-butyl-5-methylpyrazol-3-yl)amino]methyl]phenol
CID 19627572
1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-N-methylmethanamine
CID 43278729
N-(1H-imidazol-2-ylmethyl)-1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine
CID 119111095
5-bromo-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-3-amine
CID 133318043
[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine
CID 16776854

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methylpyrazol-3-amine?
The IUPAC name of 1-butyl-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methylpyrazol-3-amine (CID 19625985) is 1-butyl-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methylpyrazol-3-amine.
What is the SMILES notation for 1-butyl-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methylpyrazol-3-amine?
The canonical SMILES for 1-butyl-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methylpyrazol-3-amine is CCCCn1nc(NCc2ccc(OCC(F)(F)F)c(OC)c2)cc1C.
What is the InChIKey of 1-butyl-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methylpyrazol-3-amine?
The InChIKey is KBVRNKIKTBUVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O2/c1-4-5-8-24-13(2)9-17(23-24)22-11-14-6-7-15(16(10-14)25-3)26-12-18(19,20)21/h6-7,9-10H,4-5,8,11-12H2,1-3H3,(H,22,23).
What are the key properties of 1-butyl-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methylpyrazol-3-amine?
1-butyl-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methylpyrazol-3-amine has a molecular weight of 371.40 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methylpyrazol-3-amine is sourced from PubChem (CID 19625985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).