5-ethyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitro-1H-pyrazole-3-carboxamide

C18H23N5O4 — CID 138993303

IUPAC5-ethyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitro-1H-pyrazole-3-carboxamide
SMILESCCc1[nH]nc(C(=O)NCc2ccccc2CN2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H23N5O4/c1-2-15-17(23(25)26)16(21-20-15)18(24)19-11-13-5-3-4-6-14(13)12-22-7-9-27-10-8-22/h3-6H,2,7-12H2,1H3,(H,19,24)(H,20,21)
InChIKeyRZQBGKUFHTYNMS-UHFFFAOYSA-N
MW373.41 g/mol
LogP1.64
Rot. Bonds7

About 5-ethyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitro-1H-pyrazole-3-carboxamide

5-ethyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitro-1H-pyrazole-3-carboxamide (PubChem CID 138993303) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 5-ethyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitro-1H-pyrazole-3-carboxamide
PubChem CID138993303
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name5-ethyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitro-1H-pyrazole-3-carboxamide
SMILESCCc1[nH]nc(C(=O)NCc2ccccc2CN2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H23N5O4/c1-2-15-17(23(25)26)16(21-20-15)18(24)19-11-13-5-3-4-6-14(13)12-22-7-9-27-10-8-22/h3-6H,2,7-12H2,1H3,(H,19,24)(H,20,21)
InChIKeyRZQBGKUFHTYNMS-UHFFFAOYSA-N
XLogP1.64
TPSA113.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.64
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'}

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Related Compounds

N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 9143979
4-amino-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrobenzamide
CID 78810384
methyl 2-ethyl-4-methyl-5-[[2-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 51207851
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiophene-2-carboxamide
CID 24549403
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 31444049
2-methoxy-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-5-nitrobenzamide
CID 9481549
2-(dimethylamino)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-5-nitrobenzamide
CID 31787443
2-bromo-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 63679084
4-tert-butyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 9481155
2-ethoxy-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 60668732
3-iodo-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2H-indazole-5-carboxamide
CID 86711001
5-nitro-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-indazole-3-carboxamide
CID 36553598

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-ethyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitro-1H-pyrazole-3-carboxamide (CID 138993303) is 5-ethyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-ethyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-ethyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitro-1H-pyrazole-3-carboxamide is CCc1[nH]nc(C(=O)NCc2ccccc2CN2CCOCC2)c1[N+](=O)[O-].
What is the InChIKey of 5-ethyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is RZQBGKUFHTYNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-2-15-17(23(25)26)16(21-20-15)18(24)19-11-13-5-3-4-6-14(13)12-22-7-9-27-10-8-22/h3-6H,2,7-12H2,1H3,(H,19,24)(H,20,21).
What are the key properties of 5-ethyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitro-1H-pyrazole-3-carboxamide?
5-ethyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 373.41 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 138993303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).