2-[(5-methyl-4-nitro-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid

C12H13N5O4 — CID 83268749

IUPAC2-[(5-methyl-4-nitro-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCc1cnc(NC(C(=O)O)c2cnn(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O4/c1-7-4-13-10(3-9(7)17(20)21)15-11(12(18)19)8-5-14-16(2)6-8/h3-6,11H,1-2H3,(H,13,15)(H,18,19)
InChIKeyFBDCHDSDCWAIBW-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.27
Rot. Bonds5

About 2-[(5-methyl-4-nitro-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid

2-[(5-methyl-4-nitro-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 83268749) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-[(5-methyl-4-nitro-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[(5-methyl-4-nitro-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID83268749
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name2-[(5-methyl-4-nitro-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCc1cnc(NC(C(=O)O)c2cnn(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O4/c1-7-4-13-10(3-9(7)17(20)21)15-11(12(18)19)8-5-14-16(2)6-8/h3-6,11H,1-2H3,(H,13,15)(H,18,19)
InChIKeyFBDCHDSDCWAIBW-UHFFFAOYSA-N
XLogP1.27
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.27
H-Bond Donors ≤ 52
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

2-(1-methylpyrazol-4-yl)-2-[(5-nitropyrimidin-2-yl)amino]acetic acid
CID 115288537
2-[(4-cyano-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279571
2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288462
2-[(5-methyl-4-nitro-2-pyridinyl)amino]pent-4-ynoic acid
CID 83269466
3-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]butanoic acid
CID 83269700
4-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]pentanoic acid
CID 83269002
2-chloro-5-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline
CID 133340835
2-(4-carbamoyl-3-methylanilino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288415
2-(1-methylpyrazol-4-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]acetic acid
CID 115288428
2-[(5-methyl-4-nitro-2-pyridinyl)amino]butan-1-ol
CID 83269513
5-methyl-4-nitro-N-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine
CID 83269281
(2S)-2-(ethylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 93280089

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-4-nitro-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[(5-methyl-4-nitro-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid (CID 83268749) is 2-[(5-methyl-4-nitro-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[(5-methyl-4-nitro-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[(5-methyl-4-nitro-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid is Cc1cnc(NC(C(=O)O)c2cnn(C)c2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(5-methyl-4-nitro-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is FBDCHDSDCWAIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-7-4-13-10(3-9(7)17(20)21)15-11(12(18)19)8-5-14-16(2)6-8/h3-6,11H,1-2H3,(H,13,15)(H,18,19).
What are the key properties of 2-[(5-methyl-4-nitro-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
2-[(5-methyl-4-nitro-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 291.27 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-4-nitro-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 83268749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).