tert-butyl N-[4-[(6-chloro-3-nitroso-2H-pyrazolo[4,3-c]pyridin-1-ium-1-yl)methyl]cyclohexyl]carbamate

C18H25ClN5O3+ — CID 140737533

IUPACtert-butyl N-[4-[(6-chloro-3-nitroso-2H-pyrazolo[4,3-c]pyridin-1-ium-1-yl)methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(C[n+]2[nH]c(N=O)c3cnc(Cl)cc32)CC1
InChIInChI=1S/C18H24ClN5O3/c1-18(2,3)27-17(25)21-12-6-4-11(5-7-12)10-24-14-8-15(19)20-9-13(14)16(22-24)23-26/h8-9,11-12H,4-7,10H2,1-3H3,(H,21,25)/p+1
InChIKeyHVPLJDWMHWGMKI-UHFFFAOYSA-O
MW394.88 g/mol
LogP3.99
Rot. Bonds4

About tert-butyl N-[4-[(6-chloro-3-nitroso-2H-pyrazolo[4,3-c]pyridin-1-ium-1-yl)methyl]cyclohexyl]carbamate

tert-butyl N-[4-[(6-chloro-3-nitroso-2H-pyrazolo[4,3-c]pyridin-1-ium-1-yl)methyl]cyclohexyl]carbamate (PubChem CID 140737533) has the molecular formula C18H25ClN5O3+ and a molecular weight of 394.88 g/mol. Its IUPAC name is tert-butyl N-[4-[(6-chloro-3-nitroso-2H-pyrazolo[4,3-c]pyridin-1-ium-1-yl)methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(6-chloro-3-nitroso-2H-pyrazolo[4,3-c]pyridin-1-ium-1-yl)methyl]cyclohexyl]carbamate
PubChem CID140737533
Molecular FormulaC18H25ClN5O3+
Molecular Weight394.88 g/mol
Exact Mass394.16
IUPAC Nametert-butyl N-[4-[(6-chloro-3-nitroso-2H-pyrazolo[4,3-c]pyridin-1-ium-1-yl)methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(C[n+]2[nH]c(N=O)c3cnc(Cl)cc32)CC1
InChIInChI=1S/C18H24ClN5O3/c1-18(2,3)27-17(25)21-12-6-4-11(5-7-12)10-24-14-8-15(19)20-9-13(14)16(22-24)23-26/h8-9,11-12H,4-7,10H2,1-3H3,(H,21,25)/p+1
InChIKeyHVPLJDWMHWGMKI-UHFFFAOYSA-O
XLogP3.99
TPSA100.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[(6-chloro-3-nitroso-2H-pyrazolo[4,3-c]pyridin-1-ium-1-yl)methyl]cyclohexyl]carbamate 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

tert-butyl N-[4-[(5-amino-2-chloro-4-pyridinyl)amino]cyclohexyl]carbamate
CID 163220169
tert-butyl N-[(1S,3R)-3-(7-chloro-2,6-naphthyridin-1-yl)cyclopentyl]carbamate
CID 178017165
tert-butyl N-[4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexyl]carbamate
CID 142991989
tert-butyl N-(4-aminocyclohexyl)carbamate;dihydrochloride
CID 140801985
tert-butyl N-[4-[(5-methyl-1,3-thiazol-2-yl)methylamino]cyclohexyl]carbamate
CID 103948517
tert-butyl N-(4-aminocyclooctyl)carbamate
CID 147656644
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethanesulfonic acid
CID 91444664
(4-aminocyclohexyl)methanol;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;hydrochloride
CID 159376194
tert-butyl N-[(1S,3S)-3-(thieno[3,2-b]pyridin-5-ylmethyl)cyclopentyl]carbamate
CID 158741772
tert-butyl N-[4-[(5-ethenylpyrimidin-2-yl)amino]cyclohexyl]carbamate
CID 146882600
tert-butyl N-[4-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl)methyl]cyclohexyl]carbamate
CID 86730705

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(6-chloro-3-nitroso-2H-pyrazolo[4,3-c]pyridin-1-ium-1-yl)methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(6-chloro-3-nitroso-2H-pyrazolo[4,3-c]pyridin-1-ium-1-yl)methyl]cyclohexyl]carbamate (CID 140737533) is tert-butyl N-[4-[(6-chloro-3-nitroso-2H-pyrazolo[4,3-c]pyridin-1-ium-1-yl)methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(6-chloro-3-nitroso-2H-pyrazolo[4,3-c]pyridin-1-ium-1-yl)methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(6-chloro-3-nitroso-2H-pyrazolo[4,3-c]pyridin-1-ium-1-yl)methyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(C[n+]2[nH]c(N=O)c3cnc(Cl)cc32)CC1.
What is the InChIKey of tert-butyl N-[4-[(6-chloro-3-nitroso-2H-pyrazolo[4,3-c]pyridin-1-ium-1-yl)methyl]cyclohexyl]carbamate?
The InChIKey is HVPLJDWMHWGMKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24ClN5O3/c1-18(2,3)27-17(25)21-12-6-4-11(5-7-12)10-24-14-8-15(19)20-9-13(14)16(22-24)23-26/h8-9,11-12H,4-7,10H2,1-3H3,(H,21,25)/p+1.
What are the key properties of tert-butyl N-[4-[(6-chloro-3-nitroso-2H-pyrazolo[4,3-c]pyridin-1-ium-1-yl)methyl]cyclohexyl]carbamate?
tert-butyl N-[4-[(6-chloro-3-nitroso-2H-pyrazolo[4,3-c]pyridin-1-ium-1-yl)methyl]cyclohexyl]carbamate has a molecular weight of 394.88 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(6-chloro-3-nitroso-2H-pyrazolo[4,3-c]pyridin-1-ium-1-yl)methyl]cyclohexyl]carbamate is sourced from PubChem (CID 140737533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).