1-[3-chloro-5-[1,3,5-tris(methylamino)pyrazol-4-yl]-4-pyridinyl]piperidine-4-carboxamide

C17H25ClN8O — CID 175270924

IUPAC1-[3-chloro-5-[1,3,5-tris(methylamino)pyrazol-4-yl]-4-pyridinyl]piperidine-4-carboxamide
SMILESCNc1nn(NC)c(NC)c1-c1cncc(Cl)c1N1CCC(C(N)=O)CC1
InChIInChI=1S/C17H25ClN8O/c1-20-16-13(17(21-2)26(22-3)24-16)11-8-23-9-12(18)14(11)25-6-4-10(5-7-25)15(19)27/h8-10,21-22H,4-7H2,1-3H3,(H2,19,27)(H,20,24)
InChIKeyUPJWTWFXBQMLST-UHFFFAOYSA-N
MW392.90 g/mol
LogP1.56
Rot. Bonds6

About 1-[3-chloro-5-[1,3,5-tris(methylamino)pyrazol-4-yl]-4-pyridinyl]piperidine-4-carboxamide

1-[3-chloro-5-[1,3,5-tris(methylamino)pyrazol-4-yl]-4-pyridinyl]piperidine-4-carboxamide (PubChem CID 175270924) has the molecular formula C17H25ClN8O and a molecular weight of 392.90 g/mol. Its IUPAC name is 1-[3-chloro-5-[1,3,5-tris(methylamino)pyrazol-4-yl]-4-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-5-[1,3,5-tris(methylamino)pyrazol-4-yl]-4-pyridinyl]piperidine-4-carboxamide
PubChem CID175270924
Molecular FormulaC17H25ClN8O
Molecular Weight392.90 g/mol
Exact Mass392.18
IUPAC Name1-[3-chloro-5-[1,3,5-tris(methylamino)pyrazol-4-yl]-4-pyridinyl]piperidine-4-carboxamide
SMILESCNc1nn(NC)c(NC)c1-c1cncc(Cl)c1N1CCC(C(N)=O)CC1
InChIInChI=1S/C17H25ClN8O/c1-20-16-13(17(21-2)26(22-3)24-16)11-8-23-9-12(18)14(11)25-6-4-10(5-7-25)15(19)27/h8-10,21-22H,4-7H2,1-3H3,(H2,19,27)(H,20,24)
InChIKeyUPJWTWFXBQMLST-UHFFFAOYSA-N
XLogP1.56
TPSA113.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.90
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[1,3,5-tris(methylamino)pyrazol-4-yl]-4-pyridinyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-chloro-5-[1,3,5-tris(methylamino)pyrazol-4-yl]-4-pyridinyl]piperidine-4-carboxamide (CID 175270924) is 1-[3-chloro-5-[1,3,5-tris(methylamino)pyrazol-4-yl]-4-pyridinyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-chloro-5-[1,3,5-tris(methylamino)pyrazol-4-yl]-4-pyridinyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-chloro-5-[1,3,5-tris(methylamino)pyrazol-4-yl]-4-pyridinyl]piperidine-4-carboxamide is CNc1nn(NC)c(NC)c1-c1cncc(Cl)c1N1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[3-chloro-5-[1,3,5-tris(methylamino)pyrazol-4-yl]-4-pyridinyl]piperidine-4-carboxamide?
The InChIKey is UPJWTWFXBQMLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN8O/c1-20-16-13(17(21-2)26(22-3)24-16)11-8-23-9-12(18)14(11)25-6-4-10(5-7-25)15(19)27/h8-10,21-22H,4-7H2,1-3H3,(H2,19,27)(H,20,24).
What are the key properties of 1-[3-chloro-5-[1,3,5-tris(methylamino)pyrazol-4-yl]-4-pyridinyl]piperidine-4-carboxamide?
1-[3-chloro-5-[1,3,5-tris(methylamino)pyrazol-4-yl]-4-pyridinyl]piperidine-4-carboxamide has a molecular weight of 392.90 g/mol, XLogP of 1.56, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[1,3,5-tris(methylamino)pyrazol-4-yl]-4-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 175270924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).