N-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane-4-carboxamide

C22H30N4O3 — CID 139000153

IUPACN-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane-4-carboxamide
SMILESCC(C)c1ccc(Cn2nccc2NC(=O)N2CCOC3(CCCOC3)C2)cc1
InChIInChI=1S/C22H30N4O3/c1-17(2)19-6-4-18(5-7-19)14-26-20(8-10-23-26)24-21(27)25-11-13-29-22(15-25)9-3-12-28-16-22/h4-8,10,17H,3,9,11-16H2,1-2H3,(H,24,27)
InChIKeyVZVCTGXPHASOEJ-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.47
Rot. Bonds4

About N-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane-4-carboxamide

N-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane-4-carboxamide (PubChem CID 139000153) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane-4-carboxamide
PubChem CID139000153
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane-4-carboxamide
SMILESCC(C)c1ccc(Cn2nccc2NC(=O)N2CCOC3(CCCOC3)C2)cc1
InChIInChI=1S/C22H30N4O3/c1-17(2)19-6-4-18(5-7-19)14-26-20(8-10-23-26)24-21(27)25-11-13-29-22(15-25)9-3-12-28-16-22/h4-8,10,17H,3,9,11-16H2,1-2H3,(H,24,27)
InChIKeyVZVCTGXPHASOEJ-UHFFFAOYSA-N
XLogP3.47
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122090400
1-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122090578
4-(4-chlorophenyl)-1-(1,8-dioxa-4-azaspiro[5.5]undecan-4-yl)-3,3-dimethylbutan-1-one
CID 126800733
N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2,6-dioxa-9-azaspiro[4.5]decane-9-carboxamide
CID 139006106
1-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 166228034
N-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
CID 97231378
1-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102887
2-[(6-oxopyridazin-1-yl)methyl]-N-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide
CID 131655778
N-(2-propan-2-ylpyrazol-3-yl)morpholine-4-carboxamide
CID 47198657
N-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide
CID 136534543
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-N'-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]oxamide
CID 71907545
1-[(6S)-4-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 97373177

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane-4-carboxamide?
The IUPAC name of N-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane-4-carboxamide (CID 139000153) is N-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane-4-carboxamide.
What is the SMILES notation for N-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane-4-carboxamide?
The canonical SMILES for N-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane-4-carboxamide is CC(C)c1ccc(Cn2nccc2NC(=O)N2CCOC3(CCCOC3)C2)cc1.
What is the InChIKey of N-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane-4-carboxamide?
The InChIKey is VZVCTGXPHASOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-17(2)19-6-4-18(5-7-19)14-26-20(8-10-23-26)24-21(27)25-11-13-29-22(15-25)9-3-12-28-16-22/h4-8,10,17H,3,9,11-16H2,1-2H3,(H,24,27).
What are the key properties of N-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane-4-carboxamide?
N-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane-4-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane-4-carboxamide is sourced from PubChem (CID 139000153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).