N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclohexanecarboxamide

C27H39ClN4O2 — CID 42735818

IUPACN-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclohexanecarboxamide
SMILESCCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)C1CCCCC1
InChIInChI=1S/C27H39ClN4O2/c1-5-6-12-17-31(26(34)20-13-8-7-9-14-20)19-25(33)29-24-18-23(27(2,3)4)30-32(24)22-16-11-10-15-21(22)28/h10-11,15-16,18,20H,5-9,12-14,17,19H2,1-4H3,(H,29,33)
InChIKeyCDGZOUFDHCDYMX-UHFFFAOYSA-N
MW487.09 g/mol
LogP6.36
Rot. Bonds9

About N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclohexanecarboxamide

N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclohexanecarboxamide (PubChem CID 42735818) has the molecular formula C27H39ClN4O2 and a molecular weight of 487.09 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclohexanecarboxamide
PubChem CID42735818
Molecular FormulaC27H39ClN4O2
Molecular Weight487.09 g/mol
Exact Mass486.28
IUPAC NameN-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclohexanecarboxamide
SMILESCCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)C1CCCCC1
InChIInChI=1S/C27H39ClN4O2/c1-5-6-12-17-31(26(34)20-13-8-7-9-14-20)19-25(33)29-24-18-23(27(2,3)4)30-32(24)22-16-11-10-15-21(22)28/h10-11,15-16,18,20H,5-9,12-14,17,19H2,1-4H3,(H,29,33)
InChIKeyCDGZOUFDHCDYMX-UHFFFAOYSA-N
XLogP6.36
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.09
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclopentanecarboxamide
CID 42735824
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclobutanecarboxamide
CID 4573396
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclopropanecarboxamide
CID 42735819
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylcyclohexanecarboxamide
CID 42732166
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclopropanecarboxamide
CID 42735593
N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]nonanamide
CID 4253712
N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]pentanamide
CID 42732317
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopentanecarboxamide
CID 42735621
2-[butyl-[(4-chlorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]acetamide
CID 3594313
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]acetamide
CID 5032553
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclobutanecarboxamide
CID 5040658
2-bromo-N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 3378427

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclohexanecarboxamide?
The IUPAC name of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclohexanecarboxamide (CID 42735818) is N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclohexanecarboxamide.
What is the SMILES notation for N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclohexanecarboxamide?
The canonical SMILES for N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclohexanecarboxamide is CCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)C1CCCCC1.
What is the InChIKey of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclohexanecarboxamide?
The InChIKey is CDGZOUFDHCDYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39ClN4O2/c1-5-6-12-17-31(26(34)20-13-8-7-9-14-20)19-25(33)29-24-18-23(27(2,3)4)30-32(24)22-16-11-10-15-21(22)28/h10-11,15-16,18,20H,5-9,12-14,17,19H2,1-4H3,(H,29,33).
What are the key properties of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclohexanecarboxamide?
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclohexanecarboxamide has a molecular weight of 487.09 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclohexanecarboxamide is sourced from PubChem (CID 42735818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).