1-(1,3-difluoropropan-2-yl)-4-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-5-(trifluoromethyl)pyrazol-3-amine

C16H20F5N3 — CID 142950375

IUPAC1-(1,3-difluoropropan-2-yl)-4-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-5-(trifluoromethyl)pyrazol-3-amine
SMILESCCC1=CC=C(Cc2c(N)nn(C(CF)CF)c2C(F)(F)F)CC1
InChIInChI=1S/C16H20F5N3/c1-2-10-3-5-11(6-4-10)7-13-14(16(19,20)21)24(23-15(13)22)12(8-17)9-18/h3,5,12H,2,4,6-9H2,1H3,(H2,22,23)
InChIKeyCSCLJQUYGLLJPX-UHFFFAOYSA-N
MW349.35 g/mol
LogP4.56
Rot. Bonds6

About 1-(1,3-difluoropropan-2-yl)-4-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-5-(trifluoromethyl)pyrazol-3-amine

1-(1,3-difluoropropan-2-yl)-4-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-5-(trifluoromethyl)pyrazol-3-amine (PubChem CID 142950375) has the molecular formula C16H20F5N3 and a molecular weight of 349.35 g/mol. Its IUPAC name is 1-(1,3-difluoropropan-2-yl)-4-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-5-(trifluoromethyl)pyrazol-3-amine.

Molecular Properties

Compound Name1-(1,3-difluoropropan-2-yl)-4-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-5-(trifluoromethyl)pyrazol-3-amine
PubChem CID142950375
Molecular FormulaC16H20F5N3
Molecular Weight349.35 g/mol
Exact Mass349.16
IUPAC Name1-(1,3-difluoropropan-2-yl)-4-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-5-(trifluoromethyl)pyrazol-3-amine
SMILESCCC1=CC=C(Cc2c(N)nn(C(CF)CF)c2C(F)(F)F)CC1
InChIInChI=1S/C16H20F5N3/c1-2-10-3-5-11(6-4-10)7-13-14(16(19,20)21)24(23-15(13)22)12(8-17)9-18/h3,5,12H,2,4,6-9H2,1H3,(H2,22,23)
InChIKeyCSCLJQUYGLLJPX-UHFFFAOYSA-N
XLogP4.56
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-difluoropropan-2-yl)-4-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-5-(trifluoromethyl)pyrazol-3-amine?
The IUPAC name of 1-(1,3-difluoropropan-2-yl)-4-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-5-(trifluoromethyl)pyrazol-3-amine (CID 142950375) is 1-(1,3-difluoropropan-2-yl)-4-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-5-(trifluoromethyl)pyrazol-3-amine.
What is the SMILES notation for 1-(1,3-difluoropropan-2-yl)-4-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-5-(trifluoromethyl)pyrazol-3-amine?
The canonical SMILES for 1-(1,3-difluoropropan-2-yl)-4-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-5-(trifluoromethyl)pyrazol-3-amine is CCC1=CC=C(Cc2c(N)nn(C(CF)CF)c2C(F)(F)F)CC1.
What is the InChIKey of 1-(1,3-difluoropropan-2-yl)-4-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-5-(trifluoromethyl)pyrazol-3-amine?
The InChIKey is CSCLJQUYGLLJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F5N3/c1-2-10-3-5-11(6-4-10)7-13-14(16(19,20)21)24(23-15(13)22)12(8-17)9-18/h3,5,12H,2,4,6-9H2,1H3,(H2,22,23).
What are the key properties of 1-(1,3-difluoropropan-2-yl)-4-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-5-(trifluoromethyl)pyrazol-3-amine?
1-(1,3-difluoropropan-2-yl)-4-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-5-(trifluoromethyl)pyrazol-3-amine has a molecular weight of 349.35 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-difluoropropan-2-yl)-4-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-5-(trifluoromethyl)pyrazol-3-amine is sourced from PubChem (CID 142950375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).