3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-2-thiophen-2-ylprop-2-enenitrile

C26H17N3S — CID 4601254

IUPAC3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-2-thiophen-2-ylprop-2-enenitrile
SMILESN#CC(=Cc1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1)c1cccs1
InChIInChI=1S/C26H17N3S/c27-17-22(25-11-6-14-30-25)16-23-18-29(24-9-2-1-3-10-24)28-26(23)21-13-12-19-7-4-5-8-20(19)15-21/h1-16,18H
InChIKeyKKYLBMVNARJZHT-UHFFFAOYSA-N
MW403.51 g/mol
LogP6.82
Rot. Bonds4

About 3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-2-thiophen-2-ylprop-2-enenitrile

3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-2-thiophen-2-ylprop-2-enenitrile (PubChem CID 4601254) has the molecular formula C26H17N3S and a molecular weight of 403.51 g/mol. Its IUPAC name is 3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-2-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-2-thiophen-2-ylprop-2-enenitrile
PubChem CID4601254
Molecular FormulaC26H17N3S
Molecular Weight403.51 g/mol
Exact Mass403.11
IUPAC Name3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-2-thiophen-2-ylprop-2-enenitrile
SMILESN#CC(=Cc1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1)c1cccs1
InChIInChI=1S/C26H17N3S/c27-17-22(25-11-6-14-30-25)16-23-18-29(24-9-2-1-3-10-24)28-26(23)21-13-12-19-7-4-5-8-20(19)15-21/h1-16,18H
InChIKeyKKYLBMVNARJZHT-UHFFFAOYSA-N
XLogP6.82
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-naphthalen-2-ylprop-2-enamide
CID 18807337
2-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile
CID 3727889
(Z)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 52747167
(E)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 18807122
(Z)-2-(1,3-benzothiazol-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile
CID 40630796
2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]propanedinitrile
CID 904285
(Z)-2-(2-fluorophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 2091693
2-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 4710376
4-[4-[(E)-hydrazinylidenemethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid
CID 177464777
(E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 6038453
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 18807097
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 4710356

Frequently Asked Questions

What is the IUPAC name of 3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-2-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of 3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-2-thiophen-2-ylprop-2-enenitrile (CID 4601254) is 3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-2-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for 3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-2-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for 3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-2-thiophen-2-ylprop-2-enenitrile is N#CC(=Cc1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1)c1cccs1.
What is the InChIKey of 3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-2-thiophen-2-ylprop-2-enenitrile?
The InChIKey is KKYLBMVNARJZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N3S/c27-17-22(25-11-6-14-30-25)16-23-18-29(24-9-2-1-3-10-24)28-26(23)21-13-12-19-7-4-5-8-20(19)15-21/h1-16,18H.
What are the key properties of 3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-2-thiophen-2-ylprop-2-enenitrile?
3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-2-thiophen-2-ylprop-2-enenitrile has a molecular weight of 403.51 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-2-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 4601254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).