N-(1-benzylpyrazol-4-yl)-4-(cyclopropylamino)-3-nitrobenzamide

C20H19N5O3 — CID 60552891

IUPACN-(1-benzylpyrazol-4-yl)-4-(cyclopropylamino)-3-nitrobenzamide
SMILESO=C(Nc1cnn(Cc2ccccc2)c1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19N5O3/c26-20(15-6-9-18(22-16-7-8-16)19(10-15)25(27)28)23-17-11-21-24(13-17)12-14-4-2-1-3-5-14/h1-6,9-11,13,16,22H,7-8,12H2,(H,23,26)
InChIKeyIXUAOIFYIZIWSX-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.67
Rot. Bonds7

About N-(1-benzylpyrazol-4-yl)-4-(cyclopropylamino)-3-nitrobenzamide

N-(1-benzylpyrazol-4-yl)-4-(cyclopropylamino)-3-nitrobenzamide (PubChem CID 60552891) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is N-(1-benzylpyrazol-4-yl)-4-(cyclopropylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-benzylpyrazol-4-yl)-4-(cyclopropylamino)-3-nitrobenzamide
PubChem CID60552891
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC NameN-(1-benzylpyrazol-4-yl)-4-(cyclopropylamino)-3-nitrobenzamide
SMILESO=C(Nc1cnn(Cc2ccccc2)c1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19N5O3/c26-20(15-6-9-18(22-16-7-8-16)19(10-15)25(27)28)23-17-11-21-24(13-17)12-14-4-2-1-3-5-14/h1-6,9-11,13,16,22H,7-8,12H2,(H,23,26)
InChIKeyIXUAOIFYIZIWSX-UHFFFAOYSA-N
XLogP3.67
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.67
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-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide
CID 19397600
4-(cyclopropylamino)-3-nitro-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 55612859
N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 24513186
4-(cyclopropylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-nitrobenzamide
CID 60510436
N-(1-benzylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135706854
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide
CID 19338191
4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 7892893
N-(1-benzylpyrazol-4-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 19395735
N-(1-benzylpyrazol-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 60552845
4-(cyclopropylamino)-3-nitro-N-pyridin-2-ylbenzamide
CID 17405597
4-(cyclopropylamino)-N-[3-(diethylaminomethyl)phenyl]-3-nitrobenzamide
CID 46413061
2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-phenylpropanoic acid
CID 119165927

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrazol-4-yl)-4-(cyclopropylamino)-3-nitrobenzamide?
The IUPAC name of N-(1-benzylpyrazol-4-yl)-4-(cyclopropylamino)-3-nitrobenzamide (CID 60552891) is N-(1-benzylpyrazol-4-yl)-4-(cyclopropylamino)-3-nitrobenzamide.
What is the SMILES notation for N-(1-benzylpyrazol-4-yl)-4-(cyclopropylamino)-3-nitrobenzamide?
The canonical SMILES for N-(1-benzylpyrazol-4-yl)-4-(cyclopropylamino)-3-nitrobenzamide is O=C(Nc1cnn(Cc2ccccc2)c1)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1-benzylpyrazol-4-yl)-4-(cyclopropylamino)-3-nitrobenzamide?
The InChIKey is IXUAOIFYIZIWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c26-20(15-6-9-18(22-16-7-8-16)19(10-15)25(27)28)23-17-11-21-24(13-17)12-14-4-2-1-3-5-14/h1-6,9-11,13,16,22H,7-8,12H2,(H,23,26).
What are the key properties of N-(1-benzylpyrazol-4-yl)-4-(cyclopropylamino)-3-nitrobenzamide?
N-(1-benzylpyrazol-4-yl)-4-(cyclopropylamino)-3-nitrobenzamide has a molecular weight of 377.40 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrazol-4-yl)-4-(cyclopropylamino)-3-nitrobenzamide is sourced from PubChem (CID 60552891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).