N-(3-hydroxycyclobutyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

C13H19N3O2 — CID 77104868

IUPACN-(3-hydroxycyclobutyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1C=CC(=O)NC1CC(O)C1
InChIInChI=1S/C13H19N3O2/c1-8-12(9(2)16(3)15-8)4-5-13(18)14-10-6-11(17)7-10/h4-5,10-11,17H,6-7H2,1-3H3,(H,14,18)
InChIKeyUSAHPCMJQRRXJM-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.69
Rot. Bonds3

About N-(3-hydroxycyclobutyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

N-(3-hydroxycyclobutyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 77104868) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-(3-hydroxycyclobutyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-hydroxycyclobutyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
PubChem CID77104868
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN-(3-hydroxycyclobutyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1C=CC(=O)NC1CC(O)C1
InChIInChI=1S/C13H19N3O2/c1-8-12(9(2)16(3)15-8)4-5-13(18)14-10-6-11(17)7-10/h4-5,10-11,17H,6-7H2,1-3H3,(H,14,18)
InChIKeyUSAHPCMJQRRXJM-UHFFFAOYSA-N
XLogP0.69
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(3-methylcyclopentyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 114550050
cis-(1R,3S)-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid
CID 106319981
N-(2-hydroxycyclohexyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 76941637
(E)-N-[1-(furan-3-carbonyl)piperidin-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 38210639
N-[(2-hydroxycyclohexyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 77050229
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 106671386
2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid
CID 43354360
N-(1,3-dihydroxypropan-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 77064785
(2R)-2-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
CID 78972942
(E)-N-(1-hydroxypropan-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 43419193
3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
CID 43170625
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxycyclohexyl)prop-2-enamide
CID 76941444

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxycyclobutyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of N-(3-hydroxycyclobutyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (CID 77104868) is N-(3-hydroxycyclobutyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for N-(3-hydroxycyclobutyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for N-(3-hydroxycyclobutyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is Cc1nn(C)c(C)c1C=CC(=O)NC1CC(O)C1.
What is the InChIKey of N-(3-hydroxycyclobutyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is USAHPCMJQRRXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-8-12(9(2)16(3)15-8)4-5-13(18)14-10-6-11(17)7-10/h4-5,10-11,17H,6-7H2,1-3H3,(H,14,18).
What are the key properties of N-(3-hydroxycyclobutyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
N-(3-hydroxycyclobutyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 249.31 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxycyclobutyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 77104868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).