N-(4-acetamidocyclohexyl)-4-bromo-1-tert-butyl-N-methylpyrazole-3-carboxamide

C17H27BrN4O2 — CID 138035020

IUPACN-(4-acetamidocyclohexyl)-4-bromo-1-tert-butyl-N-methylpyrazole-3-carboxamide
SMILESCC(=O)NC1CCC(N(C)C(=O)c2nn(C(C)(C)C)cc2Br)CC1
InChIInChI=1S/C17H27BrN4O2/c1-11(23)19-12-6-8-13(9-7-12)21(5)16(24)15-14(18)10-22(20-15)17(2,3)4/h10,12-13H,6-9H2,1-5H3,(H,19,23)
InChIKeyXAHBFLQVPFKXFW-UHFFFAOYSA-N
MW399.33 g/mol
LogP2.92
Rot. Bonds3

About N-(4-acetamidocyclohexyl)-4-bromo-1-tert-butyl-N-methylpyrazole-3-carboxamide

N-(4-acetamidocyclohexyl)-4-bromo-1-tert-butyl-N-methylpyrazole-3-carboxamide (PubChem CID 138035020) has the molecular formula C17H27BrN4O2 and a molecular weight of 399.33 g/mol. Its IUPAC name is N-(4-acetamidocyclohexyl)-4-bromo-1-tert-butyl-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-acetamidocyclohexyl)-4-bromo-1-tert-butyl-N-methylpyrazole-3-carboxamide
PubChem CID138035020
Molecular FormulaC17H27BrN4O2
Molecular Weight399.33 g/mol
Exact Mass398.13
IUPAC NameN-(4-acetamidocyclohexyl)-4-bromo-1-tert-butyl-N-methylpyrazole-3-carboxamide
SMILESCC(=O)NC1CCC(N(C)C(=O)c2nn(C(C)(C)C)cc2Br)CC1
InChIInChI=1S/C17H27BrN4O2/c1-11(23)19-12-6-8-13(9-7-12)21(5)16(24)15-14(18)10-22(20-15)17(2,3)4/h10,12-13H,6-9H2,1-5H3,(H,19,23)
InChIKeyXAHBFLQVPFKXFW-UHFFFAOYSA-N
XLogP2.92
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidocyclohexyl)-4-bromo-1-tert-butyl-N-methylpyrazole-3-carboxamide?
The IUPAC name of N-(4-acetamidocyclohexyl)-4-bromo-1-tert-butyl-N-methylpyrazole-3-carboxamide (CID 138035020) is N-(4-acetamidocyclohexyl)-4-bromo-1-tert-butyl-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(4-acetamidocyclohexyl)-4-bromo-1-tert-butyl-N-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(4-acetamidocyclohexyl)-4-bromo-1-tert-butyl-N-methylpyrazole-3-carboxamide is CC(=O)NC1CCC(N(C)C(=O)c2nn(C(C)(C)C)cc2Br)CC1.
What is the InChIKey of N-(4-acetamidocyclohexyl)-4-bromo-1-tert-butyl-N-methylpyrazole-3-carboxamide?
The InChIKey is XAHBFLQVPFKXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4O2/c1-11(23)19-12-6-8-13(9-7-12)21(5)16(24)15-14(18)10-22(20-15)17(2,3)4/h10,12-13H,6-9H2,1-5H3,(H,19,23).
What are the key properties of N-(4-acetamidocyclohexyl)-4-bromo-1-tert-butyl-N-methylpyrazole-3-carboxamide?
N-(4-acetamidocyclohexyl)-4-bromo-1-tert-butyl-N-methylpyrazole-3-carboxamide has a molecular weight of 399.33 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidocyclohexyl)-4-bromo-1-tert-butyl-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 138035020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).