1-[7-(cyanomethyl)-2-oxa-4-azoniaspiro[3.5]nonan-7-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide

C18H24N5O3+ — CID 157134829

IUPAC1-[7-(cyanomethyl)-2-oxa-4-azoniaspiro[3.5]nonan-7-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CC[N+]2(CC1)COC2
InChIInChI=1S/C18H23N5O3/c19-6-3-18(4-7-23(8-5-18)11-26-12-23)22-10-14(17(20)25)15(21-22)9-16(24)13-1-2-13/h10,13H,1-5,7-9,11-12H2,(H-,20,25)/p+1
InChIKeyQCEBSZVVMTWIKY-UHFFFAOYSA-O
MW358.42 g/mol
LogP0.67
Rot. Bonds6

About 1-[7-(cyanomethyl)-2-oxa-4-azoniaspiro[3.5]nonan-7-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide

1-[7-(cyanomethyl)-2-oxa-4-azoniaspiro[3.5]nonan-7-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide (PubChem CID 157134829) has the molecular formula C18H24N5O3+ and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-[7-(cyanomethyl)-2-oxa-4-azoniaspiro[3.5]nonan-7-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[7-(cyanomethyl)-2-oxa-4-azoniaspiro[3.5]nonan-7-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
PubChem CID157134829
Molecular FormulaC18H24N5O3+
Molecular Weight358.42 g/mol
Exact Mass358.19
IUPAC Name1-[7-(cyanomethyl)-2-oxa-4-azoniaspiro[3.5]nonan-7-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CC[N+]2(CC1)COC2
InChIInChI=1S/C18H23N5O3/c19-6-3-18(4-7-23(8-5-18)11-26-12-23)22-10-14(17(20)25)15(21-22)9-16(24)13-1-2-13/h10,13H,1-5,7-9,11-12H2,(H-,20,25)/p+1
InChIKeyQCEBSZVVMTWIKY-UHFFFAOYSA-O
XLogP0.67
TPSA111.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[7-(cyanomethyl)-2-oxa-4-azoniaspiro[3.5]nonan-7-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

1-[1-(Cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
CID 157573698
1-[1-(Cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
CID 161116559
1-[4-(Cyanomethyl)-1-[2-(3,3-difluorocyclobutyl)acetyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
CID 161243562
1-[1-(Cyanomethyl)-4-[3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
CID 161851666
Cyclopropylmethyl 4-[4-carbamoyl-3-(2-cyclopropyl-2-oxoethyl)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 148501522
1-[7-(Cyanomethyl)-2-oxaspiro[3.5]nonan-7-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
CID 158822915
1-[4-(Cyanomethyl)-1-(2-phenylacetyl)piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
CID 158878488
1-[4-(Cyanomethyl)-1-ethylpiperidin-4-yl]-4-(2-oxobutyl)pyrazole-3-carboxamide
CID 161164172
1-[1-(Cyanomethyl)-4-oxocyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
CID 158440199
1-[1-(Cyanomethyl)-4-hydroxycyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
CID 158440200

Frequently Asked Questions

What is the IUPAC name of 1-[7-(cyanomethyl)-2-oxa-4-azoniaspiro[3.5]nonan-7-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[7-(cyanomethyl)-2-oxa-4-azoniaspiro[3.5]nonan-7-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide (CID 157134829) is 1-[7-(cyanomethyl)-2-oxa-4-azoniaspiro[3.5]nonan-7-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[7-(cyanomethyl)-2-oxa-4-azoniaspiro[3.5]nonan-7-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[7-(cyanomethyl)-2-oxa-4-azoniaspiro[3.5]nonan-7-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CC[N+]2(CC1)COC2.
What is the InChIKey of 1-[7-(cyanomethyl)-2-oxa-4-azoniaspiro[3.5]nonan-7-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide?
The InChIKey is QCEBSZVVMTWIKY-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N5O3/c19-6-3-18(4-7-23(8-5-18)11-26-12-23)22-10-14(17(20)25)15(21-22)9-16(24)13-1-2-13/h10,13H,1-5,7-9,11-12H2,(H-,20,25)/p+1.
What are the key properties of 1-[7-(cyanomethyl)-2-oxa-4-azoniaspiro[3.5]nonan-7-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide?
1-[7-(cyanomethyl)-2-oxa-4-azoniaspiro[3.5]nonan-7-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide has a molecular weight of 358.42 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(cyanomethyl)-2-oxa-4-azoniaspiro[3.5]nonan-7-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 157134829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).