N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide

C14H22F3N5O2 — CID 72694591

IUPACN-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide
SMILESCOCC(C)/N=C(\NC(=O)CC(C)C)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C14H22F3N5O2/c1-8(2)5-12(23)20-13(18-9(3)7-24-4)19-11-6-10(21-22-11)14(15,16)17/h6,8-9H,5,7H2,1-4H3,(H3,18,19,20,21,22,23)
InChIKeyQZWSNCDGFJIJGB-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.39
Rot. Bonds6

About N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide

N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide (PubChem CID 72694591) has the molecular formula C14H22F3N5O2 and a molecular weight of 349.36 g/mol. Its IUPAC name is N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide
PubChem CID72694591
Molecular FormulaC14H22F3N5O2
Molecular Weight349.36 g/mol
Exact Mass349.17
IUPAC NameN-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide
SMILESCOCC(C)/N=C(\NC(=O)CC(C)C)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C14H22F3N5O2/c1-8(2)5-12(23)20-13(18-9(3)7-24-4)19-11-6-10(21-22-11)14(15,16)17/h6,8-9H,5,7H2,1-4H3,(H3,18,19,20,21,22,23)
InChIKeyQZWSNCDGFJIJGB-UHFFFAOYSA-N
XLogP2.39
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide?
The IUPAC name of N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide (CID 72694591) is N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide.
What is the SMILES notation for N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide?
The canonical SMILES for N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide is COCC(C)/N=C(\NC(=O)CC(C)C)Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide?
The InChIKey is QZWSNCDGFJIJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5O2/c1-8(2)5-12(23)20-13(18-9(3)7-24-4)19-11-6-10(21-22-11)14(15,16)17/h6,8-9H,5,7H2,1-4H3,(H3,18,19,20,21,22,23).
What are the key properties of N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide?
N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide has a molecular weight of 349.36 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide is sourced from PubChem (CID 72694591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).