[4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone

C17H21N5O4 — CID 133271042

IUPAC[4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESCn1cc(CCNc2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C17H21N5O4/c1-20-12-13(11-19-20)4-5-18-15-3-2-14(10-16(15)22(24)25)17(23)21-6-8-26-9-7-21/h2-3,10-12,18H,4-9H2,1H3
InChIKeyZIOQHLPYXDMNHB-UHFFFAOYSA-N
MW359.39 g/mol
LogP1.46
Rot. Bonds6

About [4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone

[4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone (PubChem CID 133271042) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is [4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
PubChem CID133271042
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name[4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESCn1cc(CCNc2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C17H21N5O4/c1-20-12-13(11-19-20)4-5-18-15-3-2-14(10-16(15)22(24)25)17(23)21-6-8-26-9-7-21/h2-3,10-12,18H,4-9H2,1H3
InChIKeyZIOQHLPYXDMNHB-UHFFFAOYSA-N
XLogP1.46
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133338332
N-[2-(1-methylpyrazol-4-yl)ethyl]-2,4-dinitroaniline
CID 112729353
4-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline
CID 78918460
[4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133341758
[4-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133380310
[4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133406075
5-bromo-4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline
CID 116737254
4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-nitrobenzamide
CID 80685172
[4-(ethylamino)-3-nitrophenyl]-thiomorpholin-4-ylmethanone
CID 62165238
[4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133344068
1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 72888553
3-amino-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide
CID 80680600

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone (CID 133271042) is [4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone is Cn1cc(CCNc2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])cn1.
What is the InChIKey of [4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone?
The InChIKey is ZIOQHLPYXDMNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-20-12-13(11-19-20)4-5-18-15-3-2-14(10-16(15)22(24)25)17(23)21-6-8-26-9-7-21/h2-3,10-12,18H,4-9H2,1H3.
What are the key properties of [4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone?
[4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone has a molecular weight of 359.39 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 133271042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).