4-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-3-nitrobenzonitrile

C18H15N5O2 — CID 26447751

IUPAC4-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-3-nitrobenzonitrile
SMILESCN(Cc1cnn(-c2ccccc2)c1)c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N5O2/c1-21(17-8-7-14(10-19)9-18(17)23(24)25)12-15-11-20-22(13-15)16-5-3-2-4-6-16/h2-9,11,13H,12H2,1H3
InChIKeyBICZMKBUWMYGLL-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.29
Rot. Bonds5

About 4-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-3-nitrobenzonitrile

4-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-3-nitrobenzonitrile (PubChem CID 26447751) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 4-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-3-nitrobenzonitrile
PubChem CID26447751
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name4-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-3-nitrobenzonitrile
SMILESCN(Cc1cnn(-c2ccccc2)c1)c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N5O2/c1-21(17-8-7-14(10-19)9-18(17)23(24)25)12-15-11-20-22(13-15)16-5-3-2-4-6-16/h2-9,11,13H,12H2,1H3
InChIKeyBICZMKBUWMYGLL-UHFFFAOYSA-N
XLogP3.29
TPSA87.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
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

4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile
CID 16960033
4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile
CID 16960028
2-(4-cyano-N-methyl-2-nitroanilino)acetic acid
CID 43517319
4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-nitrobenzonitrile
CID 16796293
2-(4-cyanophenyl)-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]acetamide
CID 71987033
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
CID 31921150
3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-one
CID 100669210
3-[(4-fluorophenyl)methyl-methylamino]-4-nitrobenzonitrile
CID 133478152
4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-nitrobenzonitrile
CID 133496965
2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-nitroisoindole-1,3-dione
CID 9322149
5-nitro-2-[(1-phenylpyrazol-4-yl)methylamino]benzonitrile
CID 30038346
(E)-N-methyl-3-(4-nitrophenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 27333156

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-3-nitrobenzonitrile?
The IUPAC name of 4-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-3-nitrobenzonitrile (CID 26447751) is 4-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-3-nitrobenzonitrile is CN(Cc1cnn(-c2ccccc2)c1)c1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-3-nitrobenzonitrile?
The InChIKey is BICZMKBUWMYGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2/c1-21(17-8-7-14(10-19)9-18(17)23(24)25)12-15-11-20-22(13-15)16-5-3-2-4-6-16/h2-9,11,13H,12H2,1H3.
What are the key properties of 4-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-3-nitrobenzonitrile?
4-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-3-nitrobenzonitrile has a molecular weight of 333.35 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-3-nitrobenzonitrile is sourced from PubChem (CID 26447751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).