N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)-4-oxobutanamide

C19H31N3O3 — CID 166221535

IUPACN-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)-4-oxobutanamide
SMILESCn1cc(C(=O)CCC(=O)NCC2(O)CCC(C(C)(C)C)CC2)cn1
InChIInChI=1S/C19H31N3O3/c1-18(2,3)15-7-9-19(25,10-8-15)13-20-17(24)6-5-16(23)14-11-21-22(4)12-14/h11-12,15,25H,5-10,13H2,1-4H3,(H,20,24)
InChIKeyKSICKEIAMNVYJA-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.47
Rot. Bonds6

About N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)-4-oxobutanamide

N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)-4-oxobutanamide (PubChem CID 166221535) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)-4-oxobutanamide
PubChem CID166221535
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC NameN-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)-4-oxobutanamide
SMILESCn1cc(C(=O)CCC(=O)NCC2(O)CCC(C(C)(C)C)CC2)cn1
InChIInChI=1S/C19H31N3O3/c1-18(2,3)15-7-9-19(25,10-8-15)13-20-17(24)6-5-16(23)14-11-21-22(4)12-14/h11-12,15,25H,5-10,13H2,1-4H3,(H,20,24)
InChIKeyKSICKEIAMNVYJA-UHFFFAOYSA-N
XLogP2.47
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)-4-oxobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)-4-oxobutanamide?
The IUPAC name of N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)-4-oxobutanamide (CID 166221535) is N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)-4-oxobutanamide.
What is the SMILES notation for N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)-4-oxobutanamide?
The canonical SMILES for N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)-4-oxobutanamide is Cn1cc(C(=O)CCC(=O)NCC2(O)CCC(C(C)(C)C)CC2)cn1.
What is the InChIKey of N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)-4-oxobutanamide?
The InChIKey is KSICKEIAMNVYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-18(2,3)15-7-9-19(25,10-8-15)13-20-17(24)6-5-16(23)14-11-21-22(4)12-14/h11-12,15,25H,5-10,13H2,1-4H3,(H,20,24).
What are the key properties of N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)-4-oxobutanamide?
N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)-4-oxobutanamide has a molecular weight of 349.48 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)-4-oxobutanamide is sourced from PubChem (CID 166221535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).