N-[N'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide

C14H22F3N5O2 — CID 72695713

IUPACN-[N'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide
SMILESCOCC/N=C(\NC(=O)CC(C)(C)C)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C14H22F3N5O2/c1-13(2,3)8-11(23)20-12(18-5-6-24-4)19-10-7-9(21-22-10)14(15,16)17/h7H,5-6,8H2,1-4H3,(H3,18,19,20,21,22,23)
InChIKeyKCRWFAQPVNVFLD-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.40
Rot. Bonds5

About N-[N'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide

N-[N'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide (PubChem CID 72695713) has the molecular formula C14H22F3N5O2 and a molecular weight of 349.36 g/mol. Its IUPAC name is N-[N'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[N'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide
PubChem CID72695713
Molecular FormulaC14H22F3N5O2
Molecular Weight349.36 g/mol
Exact Mass349.17
IUPAC NameN-[N'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide
SMILESCOCC/N=C(\NC(=O)CC(C)(C)C)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C14H22F3N5O2/c1-13(2,3)8-11(23)20-12(18-5-6-24-4)19-10-7-9(21-22-10)14(15,16)17/h7H,5-6,8H2,1-4H3,(H3,18,19,20,21,22,23)
InChIKeyKCRWFAQPVNVFLD-UHFFFAOYSA-N
XLogP2.40
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[N'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[N'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide (CID 72695713) is N-[N'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[N'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[N'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide is COCC/N=C(\NC(=O)CC(C)(C)C)Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[N'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide?
The InChIKey is KCRWFAQPVNVFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5O2/c1-13(2,3)8-11(23)20-12(18-5-6-24-4)19-10-7-9(21-22-10)14(15,16)17/h7H,5-6,8H2,1-4H3,(H3,18,19,20,21,22,23).
What are the key properties of N-[N'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide?
N-[N'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide has a molecular weight of 349.36 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 72695713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).