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

C14H22F3N5O2 — CID 72694690

IUPACN-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide
SMILESCC(C)CC(=O)N/C(=N\CC(C)(C)O)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C14H22F3N5O2/c1-8(2)5-11(23)20-12(18-7-13(3,4)24)19-10-6-9(21-22-10)14(15,16)17/h6,8,24H,5,7H2,1-4H3,(H3,18,19,20,21,22,23)
InChIKeySLBUTLKYCQCZNJ-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.13
Rot. Bonds5

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

N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide (PubChem CID 72694690) has the molecular formula C14H22F3N5O2 and a molecular weight of 349.36 g/mol. Its IUPAC name is N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide
PubChem CID72694690
Molecular FormulaC14H22F3N5O2
Molecular Weight349.36 g/mol
Exact Mass349.17
IUPAC NameN-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide
SMILESCC(C)CC(=O)N/C(=N\CC(C)(C)O)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C14H22F3N5O2/c1-8(2)5-11(23)20-12(18-7-13(3,4)24)19-10-6-9(21-22-10)14(15,16)17/h6,8,24H,5,7H2,1-4H3,(H3,18,19,20,21,22,23)
InChIKeySLBUTLKYCQCZNJ-UHFFFAOYSA-N
XLogP2.13
TPSA102.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.13
H-Bond Donors ≤ 54
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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Related Compounds

N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,3-dimethylbutanamide
CID 72694492
2-cyclohexyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide
CID 72694586
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'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylpentanamide
CID 72694794
3-ethyl-N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]pentanamide
CID 72694796
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclopentanecarboxamide
CID 72694897
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide
CID 72694899
N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclopentanecarboxamide
CID 72694900
N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1-methylcyclopentane-1-carboxamide
CID 72694997
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methoxypropanamide
CID 72694999
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-(oxetan-3-yl)acetamide
CID 72695001

Frequently Asked Questions

What is the IUPAC name of N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide?
The IUPAC name of N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide (CID 72694690) is N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide.
What is the SMILES notation for N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide?
The canonical SMILES for N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide is CC(C)CC(=O)N/C(=N\CC(C)(C)O)Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide?
The InChIKey is SLBUTLKYCQCZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5O2/c1-8(2)5-11(23)20-12(18-7-13(3,4)24)19-10-6-9(21-22-10)14(15,16)17/h6,8,24H,5,7H2,1-4H3,(H3,18,19,20,21,22,23).
What are the key properties of N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide?
N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide has a molecular weight of 349.36 g/mol, XLogP of 2.13, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(2-hydroxy-2-methylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-methylbutanamide is sourced from PubChem (CID 72694690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).