2-(5-chlorothiophen-2-yl)-2-[1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)piperidin-4-ylidene]acetonitrile

C18H18ClN5OS — CID 171473576

IUPAC2-(5-chlorothiophen-2-yl)-2-[1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)piperidin-4-ylidene]acetonitrile
SMILESN#CC(=C1CCN(C(=O)N2CCc3[nH]ncc3C2)CC1)c1ccc(Cl)s1
InChIInChI=1S/C18H18ClN5OS/c19-17-2-1-16(26-17)14(9-20)12-3-6-23(7-4-12)18(25)24-8-5-15-13(11-24)10-21-22-15/h1-2,10H,3-8,11H2,(H,21,22)
InChIKeyWMLNUNNQENKOEN-UHFFFAOYSA-N
MW387.90 g/mol
LogP3.68
Rot. Bonds1

About 2-(5-chlorothiophen-2-yl)-2-[1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)piperidin-4-ylidene]acetonitrile

2-(5-chlorothiophen-2-yl)-2-[1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)piperidin-4-ylidene]acetonitrile (PubChem CID 171473576) has the molecular formula C18H18ClN5OS and a molecular weight of 387.90 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-2-[1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)piperidin-4-ylidene]acetonitrile.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-2-[1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)piperidin-4-ylidene]acetonitrile
PubChem CID171473576
Molecular FormulaC18H18ClN5OS
Molecular Weight387.90 g/mol
Exact Mass387.09
IUPAC Name2-(5-chlorothiophen-2-yl)-2-[1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)piperidin-4-ylidene]acetonitrile
SMILESN#CC(=C1CCN(C(=O)N2CCc3[nH]ncc3C2)CC1)c1ccc(Cl)s1
InChIInChI=1S/C18H18ClN5OS/c19-17-2-1-16(26-17)14(9-20)12-3-6-23(7-4-12)18(25)24-8-5-15-13(11-24)10-21-22-15/h1-2,10H,3-8,11H2,(H,21,22)
InChIKeyWMLNUNNQENKOEN-UHFFFAOYSA-N
XLogP3.68
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.90
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-2-pyridinyl)-2-[1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)piperidin-4-ylidene]acetonitrile
CID 166108523
1-[4-[(5-chlorothiophen-2-yl)-cyanomethylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide
CID 166108340
4-(2,5-dichlorothiophen-3-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one
CID 71856956
2-[1-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile
CID 171473587
[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-1-bicyclo[2.2.2]octanyl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 166234515
2-[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]benzonitrile
CID 86859770
(3-bromo-2-chlorophenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 75518637
2-(5-methylthiophen-2-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone
CID 86859600
[1-(2,4-dichlorophenyl)pyrazol-4-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 86859603
[4-[cyano-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite
CID 171477246
2-chloro-4-(3-methylbutan-2-yloxy)-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)benzonitrile
CID 148843870
trifluoromethyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 153306399

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-2-[1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)piperidin-4-ylidene]acetonitrile?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-2-[1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)piperidin-4-ylidene]acetonitrile (CID 171473576) is 2-(5-chlorothiophen-2-yl)-2-[1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)piperidin-4-ylidene]acetonitrile.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-2-[1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)piperidin-4-ylidene]acetonitrile?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-2-[1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)piperidin-4-ylidene]acetonitrile is N#CC(=C1CCN(C(=O)N2CCc3[nH]ncc3C2)CC1)c1ccc(Cl)s1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-2-[1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)piperidin-4-ylidene]acetonitrile?
The InChIKey is WMLNUNNQENKOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5OS/c19-17-2-1-16(26-17)14(9-20)12-3-6-23(7-4-12)18(25)24-8-5-15-13(11-24)10-21-22-15/h1-2,10H,3-8,11H2,(H,21,22).
What are the key properties of 2-(5-chlorothiophen-2-yl)-2-[1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)piperidin-4-ylidene]acetonitrile?
2-(5-chlorothiophen-2-yl)-2-[1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)piperidin-4-ylidene]acetonitrile has a molecular weight of 387.90 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-2-[1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)piperidin-4-ylidene]acetonitrile is sourced from PubChem (CID 171473576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).