N-[(2-hydroxycyclohexyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

C16H25N3O2 — CID 77050229

IUPACN-[(2-hydroxycyclohexyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1C=CC(=O)NCC1CCCCC1O
InChIInChI=1S/C16H25N3O2/c1-11-14(12(2)19(3)18-11)8-9-16(21)17-10-13-6-4-5-7-15(13)20/h8-9,13,15,20H,4-7,10H2,1-3H3,(H,17,21)
InChIKeyVJUVXHNSIGTQFX-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.72
Rot. Bonds4

About N-[(2-hydroxycyclohexyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

N-[(2-hydroxycyclohexyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 77050229) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-[(2-hydroxycyclohexyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2-hydroxycyclohexyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
PubChem CID77050229
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC NameN-[(2-hydroxycyclohexyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1C=CC(=O)NCC1CCCCC1O
InChIInChI=1S/C16H25N3O2/c1-11-14(12(2)19(3)18-11)8-9-16(21)17-10-13-6-4-5-7-15(13)20/h8-9,13,15,20H,4-7,10H2,1-3H3,(H,17,21)
InChIKeyVJUVXHNSIGTQFX-UHFFFAOYSA-N
XLogP1.72
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.72
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

N-(2-hydroxycyclohexyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 76941637
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111464339
2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid
CID 43354360
3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
CID 43170625
N-(3-hydroxycyclobutyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 77104868
3-(2,6-dichlorophenyl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77125042
cis-(1R,3S)-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid
CID 106319981
methyl 2-hydroxy-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
CID 103957878
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxycyclohexyl)prop-2-enamide
CID 76941444
(E)-N-(1H-pyrrol-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 106385586
(E)-N-[(1-piperidin-1-ylcyclohexyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 31462183
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 106671386

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxycyclohexyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of N-[(2-hydroxycyclohexyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (CID 77050229) is N-[(2-hydroxycyclohexyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for N-[(2-hydroxycyclohexyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for N-[(2-hydroxycyclohexyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is Cc1nn(C)c(C)c1C=CC(=O)NCC1CCCCC1O.
What is the InChIKey of N-[(2-hydroxycyclohexyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is VJUVXHNSIGTQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-11-14(12(2)19(3)18-11)8-9-16(21)17-10-13-6-4-5-7-15(13)20/h8-9,13,15,20H,4-7,10H2,1-3H3,(H,17,21).
What are the key properties of N-[(2-hydroxycyclohexyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
N-[(2-hydroxycyclohexyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 291.39 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxycyclohexyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 77050229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).