N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide

C15H13N5O4 — CID 167804334

IUPACN-(2-cyclopropyl-1,3-benzoxazol-5-yl)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)Nc2ccc3oc(C4CC4)nc3c2)c1[N+](=O)[O-]
InChIInChI=1S/C15H13N5O4/c1-7-13(20(22)23)12(19-18-7)14(21)16-9-4-5-11-10(6-9)17-15(24-11)8-2-3-8/h4-6,8H,2-3H2,1H3,(H,16,21)(H,18,19)
InChIKeyYSTRRZNNWCCSBE-UHFFFAOYSA-N
MW327.30 g/mol
LogP2.90
Rot. Bonds4

About N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide

N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide (PubChem CID 167804334) has the molecular formula C15H13N5O4 and a molecular weight of 327.30 g/mol. Its IUPAC name is N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyclopropyl-1,3-benzoxazol-5-yl)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
PubChem CID167804334
Molecular FormulaC15H13N5O4
Molecular Weight327.30 g/mol
Exact Mass327.10
IUPAC NameN-(2-cyclopropyl-1,3-benzoxazol-5-yl)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)Nc2ccc3oc(C4CC4)nc3c2)c1[N+](=O)[O-]
InChIInChI=1S/C15H13N5O4/c1-7-13(20(22)23)12(19-18-7)14(21)16-9-4-5-11-10(6-9)17-15(24-11)8-2-3-8/h4-6,8H,2-3H2,1H3,(H,16,21)(H,18,19)
InChIKeyYSTRRZNNWCCSBE-UHFFFAOYSA-N
XLogP2.90
TPSA126.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-5-methyl-4-nitro-1H-pyrazole-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-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-nitrocyclopropane-1-carboxamide
CID 51117633
ethyl 5-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55620212
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-methyl-1,3-thiazole-5-carboxamide
CID 51098304
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-(methanesulfonamido)propanamide
CID 47924751
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-(prop-2-ynylamino)acetamide
CID 79287727
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-(cyclopropylmethylamino)acetamide
CID 60865852
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)piperidine-4-carboxamide;hydrochloride
CID 119290775
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-4-propan-2-ylsulfanylbenzamide
CID 55851729
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 119726041
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 46416202
1-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-(1-methylpyrazol-4-yl)urea
CID 71940384
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 32599687

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide (CID 167804334) is N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)Nc2ccc3oc(C4CC4)nc3c2)c1[N+](=O)[O-].
What is the InChIKey of N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is YSTRRZNNWCCSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O4/c1-7-13(20(22)23)12(19-18-7)14(21)16-9-4-5-11-10(6-9)17-15(24-11)8-2-3-8/h4-6,8H,2-3H2,1H3,(H,16,21)(H,18,19).
What are the key properties of N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 327.30 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 167804334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).