N-[(3-hydroxycyclohexyl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide

C19H23N3O2 — CID 111460494

IUPACN-[(3-hydroxycyclohexyl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESO=C(C=Cc1cnn(-c2ccccc2)c1)NCC1CCCC(O)C1
InChIInChI=1S/C19H23N3O2/c23-18-8-4-5-15(11-18)12-20-19(24)10-9-16-13-21-22(14-16)17-6-2-1-3-7-17/h1-3,6-7,9-10,13-15,18,23H,4-5,8,11-12H2,(H,20,24)
InChIKeyJVXWOABSHYCOJE-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.55
Rot. Bonds5

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

N-[(3-hydroxycyclohexyl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 111460494) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is N-[(3-hydroxycyclohexyl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[(3-hydroxycyclohexyl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID111460494
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC NameN-[(3-hydroxycyclohexyl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESO=C(C=Cc1cnn(-c2ccccc2)c1)NCC1CCCC(O)C1
InChIInChI=1S/C19H23N3O2/c23-18-8-4-5-15(11-18)12-20-19(24)10-9-16-13-21-22(14-16)17-6-2-1-3-7-17/h1-3,6-7,9-10,13-15,18,23H,4-5,8,11-12H2,(H,20,24)
InChIKeyJVXWOABSHYCOJE-UHFFFAOYSA-N
XLogP2.55
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.55
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-[(3-hydroxycyclohexyl)methyl]-2-oxo-2-(1-phenylpyrazol-4-yl)acetamide
CID 111459881
N-[(3-hydroxycyclohexyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 111460408
(E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 47118618
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 8547505
3-(5-fluoro-3-pyridinyl)-N-[(3-hydroxycyclohexyl)methyl]prop-2-enamide
CID 111460349
(E)-3-(1-phenylpyrazol-4-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 42923712
1-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 99792880
N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 76869053
(E)-N-[(3-hydroxycyclopentyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 103280113
benzyl 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]acetate
CID 26831536
(E)-N-[2-(4-bromoanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 55878754
(E)-N-[(3-hydroxycyclohexyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 111460122

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxycyclohexyl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of N-[(3-hydroxycyclohexyl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 111460494) is N-[(3-hydroxycyclohexyl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for N-[(3-hydroxycyclohexyl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for N-[(3-hydroxycyclohexyl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide is O=C(C=Cc1cnn(-c2ccccc2)c1)NCC1CCCC(O)C1.
What is the InChIKey of N-[(3-hydroxycyclohexyl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is JVXWOABSHYCOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c23-18-8-4-5-15(11-18)12-20-19(24)10-9-16-13-21-22(14-16)17-6-2-1-3-7-17/h1-3,6-7,9-10,13-15,18,23H,4-5,8,11-12H2,(H,20,24).
What are the key properties of N-[(3-hydroxycyclohexyl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
N-[(3-hydroxycyclohexyl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 325.41 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxycyclohexyl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 111460494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).