N-[(1S,2S,3R,4S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]-5-nitro-1H-indazole-3-carboxamide

C16H17N5O4 — CID 100852100

IUPACN-[(1S,2S,3R,4S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]-5-nitro-1H-indazole-3-carboxamide
SMILESNC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C16H17N5O4/c17-15(22)12-7-1-2-8(5-7)13(12)18-16(23)14-10-6-9(21(24)25)3-4-11(10)19-20-14/h3-4,6-8,12-13H,1-2,5H2,(H2,17,22)(H,18,23)(H,19,20)/t7-,8-,12+,13-/m0/s1
InChIKeyBMADHJWJQIPSFG-VLIVSTDHSA-N
MW343.34 g/mol
LogP1.10
Rot. Bonds4

About N-[(1S,2S,3R,4S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]-5-nitro-1H-indazole-3-carboxamide

N-[(1S,2S,3R,4S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]-5-nitro-1H-indazole-3-carboxamide (PubChem CID 100852100) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is N-[(1S,2S,3R,4S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]-5-nitro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S,3R,4S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]-5-nitro-1H-indazole-3-carboxamide
PubChem CID100852100
Molecular FormulaC16H17N5O4
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC NameN-[(1S,2S,3R,4S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]-5-nitro-1H-indazole-3-carboxamide
SMILESNC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C16H17N5O4/c17-15(22)12-7-1-2-8(5-7)13(12)18-16(23)14-10-6-9(21(24)25)3-4-11(10)19-20-14/h3-4,6-8,12-13H,1-2,5H2,(H2,17,22)(H,18,23)(H,19,20)/t7-,8-,12+,13-/m0/s1
InChIKeyBMADHJWJQIPSFG-VLIVSTDHSA-N
XLogP1.10
TPSA144.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1S,2S,3R,4S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]-5-nitro-1H-indazole-3-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

N-(4-aminocyclohexyl)-5-nitro-1H-indazole-3-carboxamide
CID 119475210
N-cycloheptyl-5-nitro-1H-indazole-3-carboxamide
CID 35375238
5-nitro-N-(pyrrolidin-2-ylmethyl)-1H-indazole-3-carboxamide
CID 119510662
N-(1-hydroxypropan-2-yl)-5-nitro-1H-indazole-3-carboxamide
CID 78856338
N-(3-aminobutyl)-5-nitro-1H-indazole-3-carboxamide
CID 119495670
N-[(2S)-1-aminopropan-2-yl]-5-nitro-1H-indazole-3-carboxamide;hydrochloride
CID 120504848
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-5-nitro-1H-indazole-3-carboxamide
CID 86966221
N-(3-hydroxybutyl)-5-nitro-1H-indazole-3-carboxamide
CID 111429041
(2R)-3-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]butanoic acid
CID 119368722
2-[4-[(5-nitro-1H-indazole-3-carbonyl)amino]oxan-4-yl]acetic acid
CID 119215107
N-(3-chlorophenyl)-5-nitro-1H-indazole-3-carboxamide
CID 35374426
N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-5-nitro-1H-indazole-3-carboxamide
CID 86946002

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3R,4S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]-5-nitro-1H-indazole-3-carboxamide?
The IUPAC name of N-[(1S,2S,3R,4S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]-5-nitro-1H-indazole-3-carboxamide (CID 100852100) is N-[(1S,2S,3R,4S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]-5-nitro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[(1S,2S,3R,4S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]-5-nitro-1H-indazole-3-carboxamide?
The canonical SMILES for N-[(1S,2S,3R,4S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]-5-nitro-1H-indazole-3-carboxamide is NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of N-[(1S,2S,3R,4S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]-5-nitro-1H-indazole-3-carboxamide?
The InChIKey is BMADHJWJQIPSFG-VLIVSTDHSA-N. The full InChI is InChI=1S/C16H17N5O4/c17-15(22)12-7-1-2-8(5-7)13(12)18-16(23)14-10-6-9(21(24)25)3-4-11(10)19-20-14/h3-4,6-8,12-13H,1-2,5H2,(H2,17,22)(H,18,23)(H,19,20)/t7-,8-,12+,13-/m0/s1.
What are the key properties of N-[(1S,2S,3R,4S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]-5-nitro-1H-indazole-3-carboxamide?
N-[(1S,2S,3R,4S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]-5-nitro-1H-indazole-3-carboxamide has a molecular weight of 343.34 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,3R,4S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]-5-nitro-1H-indazole-3-carboxamide is sourced from PubChem (CID 100852100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).