(2S)-2-amino-3-[4-[1-methyl-3-(pyridin-3-ylcarbamoyl)pyrazol-4-yl]phenyl]propanoic acid

C19H19N5O3 — CID 172529675

IUPAC(2S)-2-amino-3-[4-[1-methyl-3-(pyridin-3-ylcarbamoyl)pyrazol-4-yl]phenyl]propanoic acid
SMILESCn1cc(-c2ccc(C[C@H](N)C(=O)O)cc2)c(C(=O)Nc2cccnc2)n1
InChIInChI=1S/C19H19N5O3/c1-24-11-15(13-6-4-12(5-7-13)9-16(20)19(26)27)17(23-24)18(25)22-14-3-2-8-21-10-14/h2-8,10-11,16H,9,20H2,1H3,(H,22,25)(H,26,27)/t16-/m0/s1
InChIKeyDCIJUSFIWGLYEY-INIZCTEOSA-N
MW365.39 g/mol
LogP1.69
Rot. Bonds6

About (2S)-2-amino-3-[4-[1-methyl-3-(pyridin-3-ylcarbamoyl)pyrazol-4-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[1-methyl-3-(pyridin-3-ylcarbamoyl)pyrazol-4-yl]phenyl]propanoic acid (PubChem CID 172529675) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[1-methyl-3-(pyridin-3-ylcarbamoyl)pyrazol-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[1-methyl-3-(pyridin-3-ylcarbamoyl)pyrazol-4-yl]phenyl]propanoic acid
PubChem CID172529675
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name(2S)-2-amino-3-[4-[1-methyl-3-(pyridin-3-ylcarbamoyl)pyrazol-4-yl]phenyl]propanoic acid
SMILESCn1cc(-c2ccc(C[C@H](N)C(=O)O)cc2)c(C(=O)Nc2cccnc2)n1
InChIInChI=1S/C19H19N5O3/c1-24-11-15(13-6-4-12(5-7-13)9-16(20)19(26)27)17(23-24)18(25)22-14-3-2-8-21-10-14/h2-8,10-11,16H,9,20H2,1H3,(H,22,25)(H,26,27)/t16-/m0/s1
InChIKeyDCIJUSFIWGLYEY-INIZCTEOSA-N
XLogP1.69
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-3-[4-(pyridin-3-ylcarbamoyl)phenyl]propanoic acid
CID 146352508
(2R)-2-amino-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 131872302
2-amino-3-(4-hydroxyphenyl)-N-pyridin-3-ylpropanamide
CID 76892449
2-amino-3-[4-(1-methylimidazol-2-yl)phenyl]propanoic acid
CID 117365060
(2S)-2-amino-3-[4-[(4-phenylbenzoyl)amino]phenyl]propanoic acid
CID 58987459
1-methyl-3-(pyridin-3-ylmethylcarbamoyl)pyrazole-4-carboxylic acid
CID 25248015
(2S)-2-amino-3-(4-pyridazin-3-ylphenyl)propanoic acid
CID 172530060
(2S)-2-(pyridin-3-ylamino)propanoic acid
CID 159663521
4-amino-1-methyl-N-(2-pyridin-3-ylethyl)pyrazole-3-carboxamide
CID 65355277
(2S)-2-amino-3-(3-pyridin-3-ylphenyl)propanoic acid
CID 171702919
(2S)-2-amino-3-[4-(phenylcarbamoylamino)phenyl]propanoic acid
CID 130323270
N-[3-[[(2R)-2-amino-3-phenylpropanoyl]amino]phenyl]pyridine-3-carboxamide
CID 131941265

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[1-methyl-3-(pyridin-3-ylcarbamoyl)pyrazol-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[1-methyl-3-(pyridin-3-ylcarbamoyl)pyrazol-4-yl]phenyl]propanoic acid (CID 172529675) is (2S)-2-amino-3-[4-[1-methyl-3-(pyridin-3-ylcarbamoyl)pyrazol-4-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[1-methyl-3-(pyridin-3-ylcarbamoyl)pyrazol-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[1-methyl-3-(pyridin-3-ylcarbamoyl)pyrazol-4-yl]phenyl]propanoic acid is Cn1cc(-c2ccc(C[C@H](N)C(=O)O)cc2)c(C(=O)Nc2cccnc2)n1.
What is the InChIKey of (2S)-2-amino-3-[4-[1-methyl-3-(pyridin-3-ylcarbamoyl)pyrazol-4-yl]phenyl]propanoic acid?
The InChIKey is DCIJUSFIWGLYEY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-24-11-15(13-6-4-12(5-7-13)9-16(20)19(26)27)17(23-24)18(25)22-14-3-2-8-21-10-14/h2-8,10-11,16H,9,20H2,1H3,(H,22,25)(H,26,27)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[1-methyl-3-(pyridin-3-ylcarbamoyl)pyrazol-4-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[1-methyl-3-(pyridin-3-ylcarbamoyl)pyrazol-4-yl]phenyl]propanoic acid has a molecular weight of 365.39 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[1-methyl-3-(pyridin-3-ylcarbamoyl)pyrazol-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 172529675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).