N-[[3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5-trimethyl-6,7-dioxo-6-azoniabicyclo[3.2.1]octane-3-carboxamide

C32H38ClN6O4+ — CID 59170295

IUPACN-[[3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5-trimethyl-6,7-dioxo-6-azoniabicyclo[3.2.1]octane-3-carboxamide
SMILESCC1(C(=O)NCc2cccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccc(Cl)cc3)c2)CC2(C)CC(C)(C1)[N+](=O)C2=O
InChIInChI=1S/C32H37ClN6O4/c1-29(2,3)24-15-25(36-28(42)35-22-12-10-21(33)11-13-22)38(37-24)23-9-7-8-20(14-23)16-34-26(40)30(4)17-31(5)19-32(6,18-30)39(43)27(31)41/h7-15H,16-19H2,1-6H3,(H2-,34,35,36,37,40,42)/p+1
InChIKeyHGILQBZIRWELHJ-UHFFFAOYSA-O
MW606.15 g/mol
LogP6.36
Rot. Bonds6

About N-[[3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5-trimethyl-6,7-dioxo-6-azoniabicyclo[3.2.1]octane-3-carboxamide

N-[[3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5-trimethyl-6,7-dioxo-6-azoniabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 59170295) has the molecular formula C32H38ClN6O4+ and a molecular weight of 606.15 g/mol. Its IUPAC name is N-[[3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5-trimethyl-6,7-dioxo-6-azoniabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound NameN-[[3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5-trimethyl-6,7-dioxo-6-azoniabicyclo[3.2.1]octane-3-carboxamide
PubChem CID59170295
Molecular FormulaC32H38ClN6O4+
Molecular Weight606.15 g/mol
Exact Mass605.26
IUPAC NameN-[[3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5-trimethyl-6,7-dioxo-6-azoniabicyclo[3.2.1]octane-3-carboxamide
SMILESCC1(C(=O)NCc2cccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccc(Cl)cc3)c2)CC2(C)CC(C)(C1)[N+](=O)C2=O
InChIInChI=1S/C32H37ClN6O4/c1-29(2,3)24-15-25(36-28(42)35-22-12-10-21(33)11-13-22)38(37-24)23-9-7-8-20(14-23)16-34-26(40)30(4)17-31(5)19-32(6,18-30)39(43)27(31)41/h7-15H,16-19H2,1-6H3,(H2-,34,35,36,37,40,42)/p+1
InChIKeyHGILQBZIRWELHJ-UHFFFAOYSA-O
XLogP6.36
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.15
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 18449847
benzene;1-[3-tert-butyl-1-[3-(2-oxo-1,3-oxazolidine-3-carbonyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
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1-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 42730474
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CID 70816584
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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5-trimethyl-6,7-dioxo-6-azoniabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of N-[[3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5-trimethyl-6,7-dioxo-6-azoniabicyclo[3.2.1]octane-3-carboxamide (CID 59170295) is N-[[3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5-trimethyl-6,7-dioxo-6-azoniabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for N-[[3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5-trimethyl-6,7-dioxo-6-azoniabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for N-[[3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5-trimethyl-6,7-dioxo-6-azoniabicyclo[3.2.1]octane-3-carboxamide is CC1(C(=O)NCc2cccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccc(Cl)cc3)c2)CC2(C)CC(C)(C1)[N+](=O)C2=O.
What is the InChIKey of N-[[3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5-trimethyl-6,7-dioxo-6-azoniabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is HGILQBZIRWELHJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H37ClN6O4/c1-29(2,3)24-15-25(36-28(42)35-22-12-10-21(33)11-13-22)38(37-24)23-9-7-8-20(14-23)16-34-26(40)30(4)17-31(5)19-32(6,18-30)39(43)27(31)41/h7-15H,16-19H2,1-6H3,(H2-,34,35,36,37,40,42)/p+1.
What are the key properties of N-[[3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5-trimethyl-6,7-dioxo-6-azoniabicyclo[3.2.1]octane-3-carboxamide?
N-[[3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5-trimethyl-6,7-dioxo-6-azoniabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 606.15 g/mol, XLogP of 6.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5-trimethyl-6,7-dioxo-6-azoniabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 59170295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).