tert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate

C46H60N14O6 — CID 167700764

IUPACtert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate
SMILESCC(CCN(C)C(=O)OC(C)(C)C)c1ccc(-n2cc(-c3ccnc(N)c3N)cn2)nc1.CC(CCN(C)C(=O)OC(C)(C)C)c1ccc(-n2cc(-c3ccnc(N)c3[N+](=O)[O-])cn2)nc1
InChIInChI=1S/C23H29N7O4.C23H31N7O2/c1-15(9-11-28(5)22(31)34-23(2,3)4)16-6-7-19(26-12-16)29-14-17(13-27-29)18-8-10-25-21(24)20(18)30(32)33;1-15(9-11-29(5)22(31)32-23(2,3)4)16-6-7-19(27-12-16)30-14-17(13-28-30)18-8-10-26-21(25)20(18)24/h6-8,10,12-15H,9,11H2,1-5H3,(H2,24,25);6-8,10,12-15H,9,11,24H2,1-5H3,(H2,25,26)
InChIKeyYIUXYASOBORBNZ-UHFFFAOYSA-N
MW905.08 g/mol
LogP8.03
Rot. Bonds13

About tert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate

tert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate (PubChem CID 167700764) has the molecular formula C46H60N14O6 and a molecular weight of 905.08 g/mol. Its IUPAC name is tert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate
PubChem CID167700764
Molecular FormulaC46H60N14O6
Molecular Weight905.08 g/mol
Exact Mass904.48
IUPAC Nametert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate
SMILESCC(CCN(C)C(=O)OC(C)(C)C)c1ccc(-n2cc(-c3ccnc(N)c3N)cn2)nc1.CC(CCN(C)C(=O)OC(C)(C)C)c1ccc(-n2cc(-c3ccnc(N)c3[N+](=O)[O-])cn2)nc1
InChIInChI=1S/C23H29N7O4.C23H31N7O2/c1-15(9-11-28(5)22(31)34-23(2,3)4)16-6-7-19(26-12-16)29-14-17(13-27-29)18-8-10-25-21(24)20(18)30(32)33;1-15(9-11-29(5)22(31)32-23(2,3)4)16-6-7-19(27-12-16)30-14-17(13-28-30)18-8-10-26-21(25)20(18)24/h6-8,10,12-15H,9,11H2,1-5H3,(H2,24,25);6-8,10,12-15H,9,11,24H2,1-5H3,(H2,25,26)
InChIKeyYIUXYASOBORBNZ-UHFFFAOYSA-N
XLogP8.03
TPSA267.48 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.08
LogP ≤ 58.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate 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 tert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate (CID 167700764) is tert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate is CC(CCN(C)C(=O)OC(C)(C)C)c1ccc(-n2cc(-c3ccnc(N)c3N)cn2)nc1.CC(CCN(C)C(=O)OC(C)(C)C)c1ccc(-n2cc(-c3ccnc(N)c3[N+](=O)[O-])cn2)nc1.
What is the InChIKey of tert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate?
The InChIKey is YIUXYASOBORBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O4.C23H31N7O2/c1-15(9-11-28(5)22(31)34-23(2,3)4)16-6-7-19(26-12-16)29-14-17(13-27-29)18-8-10-25-21(24)20(18)30(32)33;1-15(9-11-29(5)22(31)32-23(2,3)4)16-6-7-19(27-12-16)30-14-17(13-28-30)18-8-10-26-21(25)20(18)24/h6-8,10,12-15H,9,11H2,1-5H3,(H2,24,25);6-8,10,12-15H,9,11,24H2,1-5H3,(H2,25,26).
What are the key properties of tert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate?
tert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate has a molecular weight of 905.08 g/mol, XLogP of 8.03, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate;tert-butyl N-[3-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]butyl]-N-methylcarbamate is sourced from PubChem (CID 167700764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).