N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide

C18H23N7O4 — CID 19510904

IUPACN-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
SMILESCCN(CC)CCn1c(NC(=O)c2[nH]nc(OC)c2[N+](=O)[O-])nc2ccccc21
InChIInChI=1S/C18H23N7O4/c1-4-23(5-2)10-11-24-13-9-7-6-8-12(13)19-18(24)20-16(26)14-15(25(27)28)17(29-3)22-21-14/h6-9H,4-5,10-11H2,1-3H3,(H,21,22)(H,19,20,26)
InChIKeyXQSVKGLWSKHZRQ-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.27
Rot. Bonds9

About N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide

N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 19510904) has the molecular formula C18H23N7O4 and a molecular weight of 401.43 g/mol. Its IUPAC name is N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID19510904
Molecular FormulaC18H23N7O4
Molecular Weight401.43 g/mol
Exact Mass401.18
IUPAC NameN-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
SMILESCCN(CC)CCn1c(NC(=O)c2[nH]nc(OC)c2[N+](=O)[O-])nc2ccccc21
InChIInChI=1S/C18H23N7O4/c1-4-23(5-2)10-11-24-13-9-7-6-8-12(13)19-18(24)20-16(26)14-15(25(27)28)17(29-3)22-21-14/h6-9H,4-5,10-11H2,1-3H3,(H,21,22)(H,19,20,26)
InChIKeyXQSVKGLWSKHZRQ-UHFFFAOYSA-N
XLogP2.27
TPSA131.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-2-methylpyrazole-3-carboxamide
CID 19475551
2-chloro-N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]acetamide
CID 6611163
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19265700
N-(2-hydroxyphenyl)-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19510884
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-ethylpyrazole-4-carboxamide
CID 19280963
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533015
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-2,5-difluorobenzamide
CID 30178740
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-phenylpyrazole-3-carboxamide
CID 55652120
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-ethyl-5-methylpyrazole-4-carboxamide
CID 19280672
(E)-N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 18209237
5-acetamido-N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-2-fluorobenzamide
CID 60567449
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-4-hydroxy-1-phenylpyrazole-3-carboxamide
CID 112807743

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide (CID 19510904) is N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide is CCN(CC)CCn1c(NC(=O)c2[nH]nc(OC)c2[N+](=O)[O-])nc2ccccc21.
What is the InChIKey of N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is XQSVKGLWSKHZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O4/c1-4-23(5-2)10-11-24-13-9-7-6-8-12(13)19-18(24)20-16(26)14-15(25(27)28)17(29-3)22-21-14/h6-9H,4-5,10-11H2,1-3H3,(H,21,22)(H,19,20,26).
What are the key properties of N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide?
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 401.43 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19510904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).