2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone

C20H28N6O3 — CID 55915888

IUPAC2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCC(C)N(CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)Cc1cnn(C)c1
InChIInChI=1S/C20H28N6O3/c1-16(2)25(14-17-12-21-22(3)13-17)15-20(27)24-10-8-23(9-11-24)18-6-4-5-7-19(18)26(28)29/h4-7,12-13,16H,8-11,14-15H2,1-3H3
InChIKeyARVVFOHNLURSQV-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.89
Rot. Bonds7

About 2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone

2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 55915888) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID55915888
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCC(C)N(CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)Cc1cnn(C)c1
InChIInChI=1S/C20H28N6O3/c1-16(2)25(14-17-12-21-22(3)13-17)15-20(27)24-10-8-23(9-11-24)18-6-4-5-7-19(18)26(28)29/h4-7,12-13,16H,8-11,14-15H2,1-3H3
InChIKeyARVVFOHNLURSQV-UHFFFAOYSA-N
XLogP1.89
TPSA87.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.89
H-Bond Donors ≤ 50
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

N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 31846735
2-[1-(2-fluorophenyl)ethyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 55837442
2-[(3,4-difluorophenyl)methyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 55558196
2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 55852396
N-(4-methoxy-2-nitrophenyl)-2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]acetamide
CID 55916017
2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 43346839
(2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 78973438
2-(4-hydroxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 78806226
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
CID 31921150
N,N-diethyl-4-[3-[4-(2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 27825980
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 31405608
4-(1-methylpyrazol-4-yl)-1-(2-nitrophenyl)piperidine
CID 133279989

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (CID 55915888) is 2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is CC(C)N(CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)Cc1cnn(C)c1.
What is the InChIKey of 2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is ARVVFOHNLURSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-16(2)25(14-17-12-21-22(3)13-17)15-20(27)24-10-8-23(9-11-24)18-6-4-5-7-19(18)26(28)29/h4-7,12-13,16H,8-11,14-15H2,1-3H3.
What are the key properties of 2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 400.48 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55915888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).