(2R)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N-[(2-hydroxyphenyl)methyl]butanamide

C16H21N5O4 — CID 95772526

IUPAC(2R)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N-[(2-hydroxyphenyl)methyl]butanamide
SMILESCC[C@@H](Nc1c([N+](=O)[O-])c(C)nn1C)C(=O)NCc1ccccc1O
InChIInChI=1S/C16H21N5O4/c1-4-12(16(23)17-9-11-7-5-6-8-13(11)22)18-15-14(21(24)25)10(2)19-20(15)3/h5-8,12,18,22H,4,9H2,1-3H3,(H,17,23)/t12-/m1/s1
InChIKeyPMARPZQPGXWRDW-GFCCVEGCSA-N
MW347.38 g/mol
LogP1.85
Rot. Bonds7

About (2R)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N-[(2-hydroxyphenyl)methyl]butanamide

(2R)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N-[(2-hydroxyphenyl)methyl]butanamide (PubChem CID 95772526) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is (2R)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N-[(2-hydroxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name(2R)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N-[(2-hydroxyphenyl)methyl]butanamide
PubChem CID95772526
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name(2R)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N-[(2-hydroxyphenyl)methyl]butanamide
SMILESCC[C@@H](Nc1c([N+](=O)[O-])c(C)nn1C)C(=O)NCc1ccccc1O
InChIInChI=1S/C16H21N5O4/c1-4-12(16(23)17-9-11-7-5-6-8-13(11)22)18-15-14(21(24)25)10(2)19-20(15)3/h5-8,12,18,22H,4,9H2,1-3H3,(H,17,23)/t12-/m1/s1
InChIKeyPMARPZQPGXWRDW-GFCCVEGCSA-N
XLogP1.85
TPSA122.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[2-(diethylamino)ethyl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butanamide
CID 95772412
(2S)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]butan-1-one
CID 100851124
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N-methylpropanamide
CID 54950283
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutanamide
CID 106346089
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]butan-1-one
CID 120806279
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid
CID 115284409
1-N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,1-diamine
CID 139771367
1,3-dimethyl-4-nitro-N-[(2-phenoxyphenyl)methyl]pyrazol-5-amine
CID 71883178
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-(4-phenylphenyl)ethanol
CID 133477133
1,3-dimethyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitropyrazol-5-amine
CID 133375375
[4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol
CID 107232327
N-heptan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine
CID 54950632

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N-[(2-hydroxyphenyl)methyl]butanamide?
The IUPAC name of (2R)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N-[(2-hydroxyphenyl)methyl]butanamide (CID 95772526) is (2R)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N-[(2-hydroxyphenyl)methyl]butanamide.
What is the SMILES notation for (2R)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N-[(2-hydroxyphenyl)methyl]butanamide?
The canonical SMILES for (2R)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N-[(2-hydroxyphenyl)methyl]butanamide is CC[C@@H](Nc1c([N+](=O)[O-])c(C)nn1C)C(=O)NCc1ccccc1O.
What is the InChIKey of (2R)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N-[(2-hydroxyphenyl)methyl]butanamide?
The InChIKey is PMARPZQPGXWRDW-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21N5O4/c1-4-12(16(23)17-9-11-7-5-6-8-13(11)22)18-15-14(21(24)25)10(2)19-20(15)3/h5-8,12,18,22H,4,9H2,1-3H3,(H,17,23)/t12-/m1/s1.
What are the key properties of (2R)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N-[(2-hydroxyphenyl)methyl]butanamide?
(2R)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N-[(2-hydroxyphenyl)methyl]butanamide has a molecular weight of 347.38 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N-[(2-hydroxyphenyl)methyl]butanamide is sourced from PubChem (CID 95772526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).