2-[(4-cyano-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid

C12H11N5O2 — CID 113279571

IUPAC2-[(4-cyano-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(Nc2cc(C#N)ccn2)C(=O)O)cn1
InChIInChI=1S/C12H11N5O2/c1-17-7-9(6-15-17)11(12(18)19)16-10-4-8(5-13)2-3-14-10/h2-4,6-7,11H,1H3,(H,14,16)(H,18,19)
InChIKeyIXBMHHKPKZSSGX-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.92
Rot. Bonds4

About 2-[(4-cyano-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid

2-[(4-cyano-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 113279571) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-[(4-cyano-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[(4-cyano-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID113279571
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC Name2-[(4-cyano-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(Nc2cc(C#N)ccn2)C(=O)O)cn1
InChIInChI=1S/C12H11N5O2/c1-17-7-9(6-15-17)11(12(18)19)16-10-4-8(5-13)2-3-14-10/h2-4,6-7,11H,1H3,(H,14,16)(H,18,19)
InChIKeyIXBMHHKPKZSSGX-UHFFFAOYSA-N
XLogP0.92
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(6-cyano-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279573
2-[(5-methyl-4-nitro-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 83268749
2-[(1-methylpyrazol-4-yl)methylamino]pyridine-4-carbonitrile
CID 55150359
2-[(4-cyano-2-pyridinyl)amino]butanoic acid
CID 43470148
2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288462
2-(1-methylpyrazol-4-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]acetic acid
CID 115288428
2-(1-methylpyrazol-4-yl)-2-[(5-nitropyrimidin-2-yl)amino]acetic acid
CID 115288537
(2S)-2-(ethylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 93280089
2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid
CID 115287988
2-(2-methoxyanilino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 54890874
2-(4-carbamoyl-3-methylanilino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288415
2-(3-methylbutan-2-ylamino)pyridine-4-carbonitrile
CID 43131440

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[(4-cyano-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid (CID 113279571) is 2-[(4-cyano-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[(4-cyano-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[(4-cyano-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid is Cn1cc(C(Nc2cc(C#N)ccn2)C(=O)O)cn1.
What is the InChIKey of 2-[(4-cyano-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is IXBMHHKPKZSSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c1-17-7-9(6-15-17)11(12(18)19)16-10-4-8(5-13)2-3-14-10/h2-4,6-7,11H,1H3,(H,14,16)(H,18,19).
What are the key properties of 2-[(4-cyano-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
2-[(4-cyano-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 257.25 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 113279571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).