N-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-2,5-dimethylpyrazole-3-carboxamide

C24H26N6O — CID 56682516

IUPACN-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC2CCN(C(c3ccc(C#N)cc3)c3cccnc3)CC2)n(C)n1
InChIInChI=1S/C24H26N6O/c1-17-14-22(29(2)28-17)24(31)27-21-9-12-30(13-10-21)23(20-4-3-11-26-16-20)19-7-5-18(15-25)6-8-19/h3-8,11,14,16,21,23H,9-10,12-13H2,1-2H3,(H,27,31)
InChIKeyXZIRYNXKJWFUHW-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.98
Rot. Bonds5

About N-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-2,5-dimethylpyrazole-3-carboxamide

N-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 56682516) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-2,5-dimethylpyrazole-3-carboxamide
PubChem CID56682516
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC NameN-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC2CCN(C(c3ccc(C#N)cc3)c3cccnc3)CC2)n(C)n1
InChIInChI=1S/C24H26N6O/c1-17-14-22(29(2)28-17)24(31)27-21-9-12-30(13-10-21)23(20-4-3-11-26-16-20)19-7-5-18(15-25)6-8-19/h3-8,11,14,16,21,23H,9-10,12-13H2,1-2H3,(H,27,31)
InChIKeyXZIRYNXKJWFUHW-UHFFFAOYSA-N
XLogP2.98
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-2,5-dimethylpyrazole-3-carboxamide (CID 56682516) is N-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-2,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)NC2CCN(C(c3ccc(C#N)cc3)c3cccnc3)CC2)n(C)n1.
What is the InChIKey of N-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is XZIRYNXKJWFUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-17-14-22(29(2)28-17)24(31)27-21-9-12-30(13-10-21)23(20-4-3-11-26-16-20)19-7-5-18(15-25)6-8-19/h3-8,11,14,16,21,23H,9-10,12-13H2,1-2H3,(H,27,31).
What are the key properties of N-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-2,5-dimethylpyrazole-3-carboxamide?
N-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 56682516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).