N-[3-tert-butyl-1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]-2,2,2-trifluoroacetamide

C14H20F3N3O — CID 87795784

IUPACN-[3-tert-butyl-1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]-2,2,2-trifluoroacetamide
SMILESCc1c(C(C)(C)C)nn(CC2CC2)c1NC(=O)C(F)(F)F
InChIInChI=1S/C14H20F3N3O/c1-8-10(13(2,3)4)19-20(7-9-5-6-9)11(8)18-12(21)14(15,16)17/h9H,5-7H2,1-4H3,(H,18,21)
InChIKeyKBOGEKBZFLWUBZ-UHFFFAOYSA-N
MW303.33 g/mol
LogP3.40
Rot. Bonds3

About N-[3-tert-butyl-1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]-2,2,2-trifluoroacetamide

N-[3-tert-butyl-1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]-2,2,2-trifluoroacetamide (PubChem CID 87795784) has the molecular formula C14H20F3N3O and a molecular weight of 303.33 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]-2,2,2-trifluoroacetamide
PubChem CID87795784
Molecular FormulaC14H20F3N3O
Molecular Weight303.33 g/mol
Exact Mass303.16
IUPAC NameN-[3-tert-butyl-1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]-2,2,2-trifluoroacetamide
SMILESCc1c(C(C)(C)C)nn(CC2CC2)c1NC(=O)C(F)(F)F
InChIInChI=1S/C14H20F3N3O/c1-8-10(13(2,3)4)19-20(7-9-5-6-9)11(8)18-12(21)14(15,16)17/h9H,5-7H2,1-4H3,(H,18,21)
InChIKeyKBOGEKBZFLWUBZ-UHFFFAOYSA-N
XLogP3.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-tert-butyl-1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]-2,2,2-trifluoroacetamide (CID 87795784) is N-[3-tert-butyl-1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-tert-butyl-1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]-2,2,2-trifluoroacetamide is Cc1c(C(C)(C)C)nn(CC2CC2)c1NC(=O)C(F)(F)F.
What is the InChIKey of N-[3-tert-butyl-1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]-2,2,2-trifluoroacetamide?
The InChIKey is KBOGEKBZFLWUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O/c1-8-10(13(2,3)4)19-20(7-9-5-6-9)11(8)18-12(21)14(15,16)17/h9H,5-7H2,1-4H3,(H,18,21).
What are the key properties of N-[3-tert-butyl-1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]-2,2,2-trifluoroacetamide?
N-[3-tert-butyl-1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]-2,2,2-trifluoroacetamide has a molecular weight of 303.33 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87795784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).