N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide

C14H22F3N5O — CID 72694899

IUPACN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide
SMILESCC(C)CC(=O)N/C(=N\C(C)(C)C)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C14H22F3N5O/c1-8(2)6-11(23)19-12(20-13(3,4)5)18-10-7-9(21-22-10)14(15,16)17/h7-8H,6H2,1-5H3,(H3,18,19,20,21,22,23)
InChIKeyLCFHDCOMRWEKSF-UHFFFAOYSA-N
MW333.36 g/mol
LogP3.16
Rot. Bonds3

About N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide

N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide (PubChem CID 72694899) has the molecular formula C14H22F3N5O and a molecular weight of 333.36 g/mol. Its IUPAC name is N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide
PubChem CID72694899
Molecular FormulaC14H22F3N5O
Molecular Weight333.36 g/mol
Exact Mass333.18
IUPAC NameN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide
SMILESCC(C)CC(=O)N/C(=N\C(C)(C)C)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C14H22F3N5O/c1-8(2)6-11(23)19-12(20-13(3,4)5)18-10-7-9(21-22-10)14(15,16)17/h7-8H,6H2,1-5H3,(H3,18,19,20,21,22,23)
InChIKeyLCFHDCOMRWEKSF-UHFFFAOYSA-N
XLogP3.16
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Butanamide, N-(5-methyl-1H-pyrazol-3-yl)-
CID 5330971
3-Trifluoroacetylamino-5-methylpyrazole
CID 15312520
2-(5-Amino-3-methyl-1H-pyrazol-1-yl)-6-(trifluoromethyl)pyrimidin-4(3H)-one
CID 162645359
N-[3-(trifluoromethyl)-1H-pyrazol-5-yl]acetamide
CID 86717284
2-methyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]cyclopropane-1-carboxamide
CID 71847753
(1S)-2,2-dimethyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]cyclopropane-1-carboxamide
CID 136580665
N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide
CID 72694492
N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide
CID 72694587
N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide
CID 72694591
N-[N'-(2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxan-4-yl)acetamide
CID 72694592
N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide
CID 72694690
N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylpentanamide
CID 72694794

Frequently Asked Questions

What is the IUPAC name of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide?
The IUPAC name of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide (CID 72694899) is N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide.
What is the SMILES notation for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide?
The canonical SMILES for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide is CC(C)CC(=O)N/C(=N\C(C)(C)C)Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide?
The InChIKey is LCFHDCOMRWEKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5O/c1-8(2)6-11(23)19-12(20-13(3,4)5)18-10-7-9(21-22-10)14(15,16)17/h7-8H,6H2,1-5H3,(H3,18,19,20,21,22,23).
What are the key properties of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide?
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide has a molecular weight of 333.36 g/mol, XLogP of 3.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide is sourced from PubChem (CID 72694899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).