4-pyrazol-1-yl-6-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]pyrimidine

C18H18N8S — CID 46985699

IUPAC4-pyrazol-1-yl-6-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]pyrimidine
SMILESc1cnn(-c2cc(N3CCC(n4cc(-c5ccsc5)nn4)CC3)ncn2)c1
InChIInChI=1S/C18H18N8S/c1-5-21-25(6-1)18-10-17(19-13-20-18)24-7-2-15(3-8-24)26-11-16(22-23-26)14-4-9-27-12-14/h1,4-6,9-13,15H,2-3,7-8H2
InChIKeyBNDKHLMBCBMNFS-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.82
Rot. Bonds4

About 4-pyrazol-1-yl-6-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]pyrimidine

4-pyrazol-1-yl-6-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]pyrimidine (PubChem CID 46985699) has the molecular formula C18H18N8S and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-pyrazol-1-yl-6-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-pyrazol-1-yl-6-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]pyrimidine
PubChem CID46985699
Molecular FormulaC18H18N8S
Molecular Weight378.47 g/mol
Exact Mass378.14
IUPAC Name4-pyrazol-1-yl-6-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]pyrimidine
SMILESc1cnn(-c2cc(N3CCC(n4cc(-c5ccsc5)nn4)CC3)ncn2)c1
InChIInChI=1S/C18H18N8S/c1-5-21-25(6-1)18-10-17(19-13-20-18)24-7-2-15(3-8-24)26-11-16(22-23-26)14-4-9-27-12-14/h1,4-6,9-13,15H,2-3,7-8H2
InChIKeyBNDKHLMBCBMNFS-UHFFFAOYSA-N
XLogP2.82
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-pyrazol-1-yl-6-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]pyrimidine?
The IUPAC name of 4-pyrazol-1-yl-6-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]pyrimidine (CID 46985699) is 4-pyrazol-1-yl-6-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]pyrimidine.
What is the SMILES notation for 4-pyrazol-1-yl-6-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]pyrimidine?
The canonical SMILES for 4-pyrazol-1-yl-6-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]pyrimidine is c1cnn(-c2cc(N3CCC(n4cc(-c5ccsc5)nn4)CC3)ncn2)c1.
What is the InChIKey of 4-pyrazol-1-yl-6-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]pyrimidine?
The InChIKey is BNDKHLMBCBMNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8S/c1-5-21-25(6-1)18-10-17(19-13-20-18)24-7-2-15(3-8-24)26-11-16(22-23-26)14-4-9-27-12-14/h1,4-6,9-13,15H,2-3,7-8H2.
What are the key properties of 4-pyrazol-1-yl-6-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]pyrimidine?
4-pyrazol-1-yl-6-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]pyrimidine has a molecular weight of 378.47 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrazol-1-yl-6-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]pyrimidine is sourced from PubChem (CID 46985699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).