N-(1H-imidazol-2-ylmethyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide

C13H17N5O3 — CID 64511704

IUPACN-(1H-imidazol-2-ylmethyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc([N+](=O)[O-])cc1C(=O)N(C)Cc1ncc[nH]1
InChIInChI=1S/C13H17N5O3/c1-9(2)17-7-10(18(20)21)6-11(17)13(19)16(3)8-12-14-4-5-15-12/h4-7,9H,8H2,1-3H3,(H,14,15)
InChIKeyJKGMCFKAPNJYQD-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.97
Rot. Bonds5

About N-(1H-imidazol-2-ylmethyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide

N-(1H-imidazol-2-ylmethyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 64511704) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID64511704
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC NameN-(1H-imidazol-2-ylmethyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc([N+](=O)[O-])cc1C(=O)N(C)Cc1ncc[nH]1
InChIInChI=1S/C13H17N5O3/c1-9(2)17-7-10(18(20)21)6-11(17)13(19)16(3)8-12-14-4-5-15-12/h4-7,9H,8H2,1-3H3,(H,14,15)
InChIKeyJKGMCFKAPNJYQD-UHFFFAOYSA-N
XLogP1.97
TPSA97.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
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'}

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Related Compounds

4-bromo-N-(1H-imidazol-2-ylmethyl)-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
CID 64511499
N-(1H-imidazol-2-ylmethyl)-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
CID 64512089
N-(5-hydroxypentyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 107202640
4,5-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-nitrobenzamide
CID 64511500
4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzamide
CID 64519190
N-(1H-imidazol-2-ylmethyl)-N,2-dimethylpropanamide
CID 63929546
N-(1H-imidazol-2-ylmethyl)-3-methoxy-N-methyl-4-nitrobenzamide
CID 115621030
1-(1H-imidazol-2-ylmethyl)-1-methyl-3-(3-nitrophenyl)urea
CID 64512305
N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(3-nitrophenoxy)acetamide
CID 63929130
4-amino-N-(1H-imidazol-2-ylmethyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 64519328
2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide
CID 64511881
4-nitro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide
CID 106223247

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide (CID 64511704) is N-(1H-imidazol-2-ylmethyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide is CC(C)n1cc([N+](=O)[O-])cc1C(=O)N(C)Cc1ncc[nH]1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is JKGMCFKAPNJYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-9(2)17-7-10(18(20)21)6-11(17)13(19)16(3)8-12-14-4-5-15-12/h4-7,9H,8H2,1-3H3,(H,14,15).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
N-(1H-imidazol-2-ylmethyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 291.31 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 64511704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).