N'-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)butanediamide

C25H37N5O2 — CID 5145991

IUPACN'-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)butanediamide
SMILESCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)CCC(=O)NCCN2CCCCC2)c1
InChIInChI=1S/C25H37N5O2/c1-19-9-8-10-20(17-19)30-22(18-21(28-30)25(2,3)4)27-24(32)12-11-23(31)26-13-16-29-14-6-5-7-15-29/h8-10,17-18H,5-7,11-16H2,1-4H3,(H,26,31)(H,27,32)
InChIKeyQRXIVHQXWXALOX-UHFFFAOYSA-N
MW439.60 g/mol
LogP3.80
Rot. Bonds8

About N'-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)butanediamide

N'-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)butanediamide (PubChem CID 5145991) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is N'-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)butanediamide.

Molecular Properties

Compound NameN'-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)butanediamide
PubChem CID5145991
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC NameN'-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)butanediamide
SMILESCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)CCC(=O)NCCN2CCCCC2)c1
InChIInChI=1S/C25H37N5O2/c1-19-9-8-10-20(17-19)30-22(18-21(28-30)25(2,3)4)27-24(32)12-11-23(31)26-13-16-29-14-6-5-7-15-29/h8-10,17-18H,5-7,11-16H2,1-4H3,(H,26,31)(H,27,32)
InChIKeyQRXIVHQXWXALOX-UHFFFAOYSA-N
XLogP3.80
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 55647721
1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(2-hydroxyethyl)urea
CID 48741757
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylbenzamide
CID 42735713
N'-[1-(3-methylphenyl)-3-phenylpyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)butanediamide
CID 3971109
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(oxolan-2-ylmethoxy)propanamide
CID 55763981
N'-(3-tert-butyl-1-phenylpyrazol-5-yl)-N-(3-methoxypropyl)butanediamide
CID 4242290
3-amino-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]propanamide
CID 119293994
3-[3-methyl-5-(3-methylphenoxy)-1-(3-methylphenyl)pyrazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 46042969
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-(3-methylphenyl)acetamide
CID 67091317
N-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-2-(methylamino)acetamide
CID 119733627
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3,3-dimethylbutanamide
CID 42735718
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-4-oxo-4-piperidin-1-ylbutanamide
CID 4613049

Frequently Asked Questions

What is the IUPAC name of N'-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)butanediamide?
The IUPAC name of N'-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)butanediamide (CID 5145991) is N'-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)butanediamide.
What is the SMILES notation for N'-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)butanediamide?
The canonical SMILES for N'-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)butanediamide is Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)CCC(=O)NCCN2CCCCC2)c1.
What is the InChIKey of N'-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)butanediamide?
The InChIKey is QRXIVHQXWXALOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-19-9-8-10-20(17-19)30-22(18-21(28-30)25(2,3)4)27-24(32)12-11-23(31)26-13-16-29-14-6-5-7-15-29/h8-10,17-18H,5-7,11-16H2,1-4H3,(H,26,31)(H,27,32).
What are the key properties of N'-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)butanediamide?
N'-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)butanediamide has a molecular weight of 439.60 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-(2-piperidin-1-ylethyl)butanediamide is sourced from PubChem (CID 5145991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).