(E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

C16H17N3O2 — CID 103860697

IUPAC(E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)cn1
InChIInChI=1S/C16H17N3O2/c1-19-10-11(9-17-19)6-7-15(21)18-16-13-5-3-2-4-12(13)8-14(16)20/h2-7,9-10,14,16,20H,8H2,1H3,(H,18,21)/b7-6+/t14-,16+/m0/s1
InChIKeyXQFQPUYCQMBBRP-WWCKUISVSA-N
MW283.33 g/mol
LogP1.21
Rot. Bonds3

About (E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

(E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 103860697) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is (E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID103860697
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name(E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)cn1
InChIInChI=1S/C16H17N3O2/c1-19-10-11(9-17-19)6-7-15(21)18-16-13-5-3-2-4-12(13)8-14(16)20/h2-7,9-10,14,16,20H,8H2,1H3,(H,18,21)/b7-6+/t14-,16+/m0/s1
InChIKeyXQFQPUYCQMBBRP-WWCKUISVSA-N
XLogP1.21
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.21
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-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-phenylprop-2-enamide
CID 103816948
(E)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(5-hydroxy-3-pyridinyl)prop-2-enamide
CID 110017588
(E)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 110903601
(E)-3-(5-bromothiophen-2-yl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]prop-2-enamide
CID 103816759
(E)-N-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 104927951
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-methylpyrazole-3-carboxamide
CID 103862965
(E)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 110903478
(1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one
CID 122177397
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide
CID 15432723
(E)-3-(1-methylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide
CID 17393178
3-(1,3-dimethylpyrazol-4-yl)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)propanamide
CID 111696380
(E)-N-[(R)-cyclopropyl(phenyl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 31514981

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 103860697) is (E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is Cn1cc(/C=C/C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)cn1.
What is the InChIKey of (E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is XQFQPUYCQMBBRP-WWCKUISVSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-19-10-11(9-17-19)6-7-15(21)18-16-13-5-3-2-4-12(13)8-14(16)20/h2-7,9-10,14,16,20H,8H2,1H3,(H,18,21)/b7-6+/t14-,16+/m0/s1.
What are the key properties of (E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 283.33 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 103860697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).