N-[3-cyclopropyl-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-N'-[2-(2-fluoropropan-2-yl)-3-methylbuta-1,3-dienyl]ethanimidamide

C20H31FN4O — CID 123842291

IUPACN-[3-cyclopropyl-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-N'-[2-(2-fluoropropan-2-yl)-3-methylbuta-1,3-dienyl]ethanimidamide
SMILESC=C(C)C(=C/N=C(\C)Nc1cn(CC(C)(C)O)nc1C1CC1)C(C)(C)F
InChIInChI=1S/C20H31FN4O/c1-13(2)16(20(6,7)21)10-22-14(3)23-17-11-25(12-19(4,5)26)24-18(17)15-8-9-15/h10-11,15,26H,1,8-9,12H2,2-7H3,(H,22,23)
InChIKeyWHHQWYKKPFAMMS-UHFFFAOYSA-N
MW362.49 g/mol
LogP4.57
Rot. Bonds7

About N-[3-cyclopropyl-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-N'-[2-(2-fluoropropan-2-yl)-3-methylbuta-1,3-dienyl]ethanimidamide

N-[3-cyclopropyl-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-N'-[2-(2-fluoropropan-2-yl)-3-methylbuta-1,3-dienyl]ethanimidamide (PubChem CID 123842291) has the molecular formula C20H31FN4O and a molecular weight of 362.49 g/mol. Its IUPAC name is N-[3-cyclopropyl-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-N'-[2-(2-fluoropropan-2-yl)-3-methylbuta-1,3-dienyl]ethanimidamide.

Molecular Properties

Compound NameN-[3-cyclopropyl-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-N'-[2-(2-fluoropropan-2-yl)-3-methylbuta-1,3-dienyl]ethanimidamide
PubChem CID123842291
Molecular FormulaC20H31FN4O
Molecular Weight362.49 g/mol
Exact Mass362.25
IUPAC NameN-[3-cyclopropyl-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-N'-[2-(2-fluoropropan-2-yl)-3-methylbuta-1,3-dienyl]ethanimidamide
SMILESC=C(C)C(=C/N=C(\C)Nc1cn(CC(C)(C)O)nc1C1CC1)C(C)(C)F
InChIInChI=1S/C20H31FN4O/c1-13(2)16(20(6,7)21)10-22-14(3)23-17-11-25(12-19(4,5)26)24-18(17)15-8-9-15/h10-11,15,26H,1,8-9,12H2,2-7H3,(H,22,23)
InChIKeyWHHQWYKKPFAMMS-UHFFFAOYSA-N
XLogP4.57
TPSA62.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S)-5-acetyl-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 154848781
(3aR,6aS)-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 154848780
3-cyclopropyl-N-[(2,2-dimethyloxan-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine
CID 167893529
3-cyclopropyl-4-ethyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 162615531
tert-butyl N-(1-benzyl-3-cyclopropylpyrazol-4-yl)carbamate
CID 146254523
2-methyl-1-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 169217856
3-cyclopropyl-1-(2,2,3,3-tetrafluoropropyl)pyrazole-4-carboxylic acid
CID 19622820
1-(3,4-dimethylpyrazol-1-yl)-2-methylpropan-2-ol;ethane
CID 144607283
2-methyl-1-[(4S)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]propan-2-ol
CID 175664181
1-[3-(difluoromethyl)-4-iodopyrazol-1-yl]-2-methylpropan-2-ol
CID 170247527
1-[2-(4,4-difluorocyclohexyl)-2-hydroxypropyl]-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
CID 166292683
1-(3-cyclopropyl-1-methylpyrazol-4-yl)-3-[2-(3,5-dichlorophenyl)-1-hydroxypropan-2-yl]urea
CID 166236169

Frequently Asked Questions

What is the IUPAC name of N-[3-cyclopropyl-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-N'-[2-(2-fluoropropan-2-yl)-3-methylbuta-1,3-dienyl]ethanimidamide?
The IUPAC name of N-[3-cyclopropyl-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-N'-[2-(2-fluoropropan-2-yl)-3-methylbuta-1,3-dienyl]ethanimidamide (CID 123842291) is N-[3-cyclopropyl-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-N'-[2-(2-fluoropropan-2-yl)-3-methylbuta-1,3-dienyl]ethanimidamide.
What is the SMILES notation for N-[3-cyclopropyl-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-N'-[2-(2-fluoropropan-2-yl)-3-methylbuta-1,3-dienyl]ethanimidamide?
The canonical SMILES for N-[3-cyclopropyl-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-N'-[2-(2-fluoropropan-2-yl)-3-methylbuta-1,3-dienyl]ethanimidamide is C=C(C)C(=C/N=C(\C)Nc1cn(CC(C)(C)O)nc1C1CC1)C(C)(C)F.
What is the InChIKey of N-[3-cyclopropyl-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-N'-[2-(2-fluoropropan-2-yl)-3-methylbuta-1,3-dienyl]ethanimidamide?
The InChIKey is WHHQWYKKPFAMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4O/c1-13(2)16(20(6,7)21)10-22-14(3)23-17-11-25(12-19(4,5)26)24-18(17)15-8-9-15/h10-11,15,26H,1,8-9,12H2,2-7H3,(H,22,23).
What are the key properties of N-[3-cyclopropyl-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-N'-[2-(2-fluoropropan-2-yl)-3-methylbuta-1,3-dienyl]ethanimidamide?
N-[3-cyclopropyl-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-N'-[2-(2-fluoropropan-2-yl)-3-methylbuta-1,3-dienyl]ethanimidamide has a molecular weight of 362.49 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyclopropyl-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-N'-[2-(2-fluoropropan-2-yl)-3-methylbuta-1,3-dienyl]ethanimidamide is sourced from PubChem (CID 123842291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).