3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carboxamide

C29H30N6O2 — CID 89473504

IUPAC3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
SMILESCOc1ccc2cc(CN3CCC(CC#N)(n4cc(C(N)=O)c(Nc5ccccc5)n4)CC3)ccc2c1
InChIInChI=1S/C29H30N6O2/c1-37-25-10-9-22-17-21(7-8-23(22)18-25)19-34-15-12-29(11-14-30,13-16-34)35-20-26(27(31)36)28(33-35)32-24-5-3-2-4-6-24/h2-10,17-18,20H,11-13,15-16,19H2,1H3,(H2,31,36)(H,32,33)
InChIKeyJQDVIEWIZWNCAO-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.79
Rot. Bonds8

About 3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carboxamide

3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 89473504) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID89473504
Molecular FormulaC29H30N6O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC Name3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
SMILESCOc1ccc2cc(CN3CCC(CC#N)(n4cc(C(N)=O)c(Nc5ccccc5)n4)CC3)ccc2c1
InChIInChI=1S/C29H30N6O2/c1-37-25-10-9-22-17-21(7-8-23(22)18-25)19-34-15-12-29(11-14-30,13-16-34)35-20-26(27(31)36)28(33-35)32-24-5-3-2-4-6-24/h2-10,17-18,20H,11-13,15-16,19H2,1H3,(H2,31,36)(H,32,33)
InChIKeyJQDVIEWIZWNCAO-UHFFFAOYSA-N
XLogP4.79
TPSA109.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carboxamide (CID 89473504) is 3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carboxamide is COc1ccc2cc(CN3CCC(CC#N)(n4cc(C(N)=O)c(Nc5ccccc5)n4)CC3)ccc2c1.
What is the InChIKey of 3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is JQDVIEWIZWNCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-37-25-10-9-22-17-21(7-8-23(22)18-25)19-34-15-12-29(11-14-30,13-16-34)35-20-26(27(31)36)28(33-35)32-24-5-3-2-4-6-24/h2-10,17-18,20H,11-13,15-16,19H2,1H3,(H2,31,36)(H,32,33).
What are the key properties of 3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?
3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 494.60 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-[4-(cyanomethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 89473504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).