3-[4-[3-[(5-chloro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]pyrazol-1-yl]-2-hydroxypropanoic acid

C18H18ClN5O3 — CID 135340611

IUPAC3-[4-[3-[(5-chloro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]pyrazol-1-yl]-2-hydroxypropanoic acid
SMILESCc1cc(Nc2ncc(Cl)c(C)n2)cc(-c2cnn(CC(O)C(=O)O)c2)c1
InChIInChI=1S/C18H18ClN5O3/c1-10-3-12(13-6-21-24(8-13)9-16(25)17(26)27)5-14(4-10)23-18-20-7-15(19)11(2)22-18/h3-8,16,25H,9H2,1-2H3,(H,26,27)(H,20,22,23)
InChIKeyILLWDNGIBCUEJH-UHFFFAOYSA-N
MW387.83 g/mol
LogP2.80
Rot. Bonds6

About 3-[4-[3-[(5-chloro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]pyrazol-1-yl]-2-hydroxypropanoic acid

3-[4-[3-[(5-chloro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]pyrazol-1-yl]-2-hydroxypropanoic acid (PubChem CID 135340611) has the molecular formula C18H18ClN5O3 and a molecular weight of 387.83 g/mol. Its IUPAC name is 3-[4-[3-[(5-chloro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]pyrazol-1-yl]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[4-[3-[(5-chloro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]pyrazol-1-yl]-2-hydroxypropanoic acid
PubChem CID135340611
Molecular FormulaC18H18ClN5O3
Molecular Weight387.83 g/mol
Exact Mass387.11
IUPAC Name3-[4-[3-[(5-chloro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]pyrazol-1-yl]-2-hydroxypropanoic acid
SMILESCc1cc(Nc2ncc(Cl)c(C)n2)cc(-c2cnn(CC(O)C(=O)O)c2)c1
InChIInChI=1S/C18H18ClN5O3/c1-10-3-12(13-6-21-24(8-13)9-16(25)17(26)27)5-14(4-10)23-18-20-7-15(19)11(2)22-18/h3-8,16,25H,9H2,1-2H3,(H,26,27)(H,20,22,23)
InChIKeyILLWDNGIBCUEJH-UHFFFAOYSA-N
XLogP2.80
TPSA113.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-hydroxy-3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]pyrazol-1-yl]propanamide
CID 140679212
2-hydroxy-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide
CID 118208860
(2S)-3-[4-(3-amino-5-methylphenyl)pyrazol-1-yl]-2-hydroxypropanoic acid
CID 118208721
2-hydroxy-N-(2-hydroxyethyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide
CID 123679518
(2S)-2-hydroxy-N-(3-methoxypropyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide
CID 118208488
1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]pentane-2,4-diol
CID 118208661
[1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-2-methylpropan-2-yl]carbamic acid
CID 118208533
1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 118208818
1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]-3-phenoxypropan-2-ol
CID 118208764
(3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile
CID 72706482
N-[2-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]ethyl]cyclopropanecarboxamide
CID 118208660
3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]pyrazol-1-yl]propanamide
CID 72706872

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(5-chloro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]pyrazol-1-yl]-2-hydroxypropanoic acid?
The IUPAC name of 3-[4-[3-[(5-chloro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]pyrazol-1-yl]-2-hydroxypropanoic acid (CID 135340611) is 3-[4-[3-[(5-chloro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]pyrazol-1-yl]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[4-[3-[(5-chloro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]pyrazol-1-yl]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[4-[3-[(5-chloro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]pyrazol-1-yl]-2-hydroxypropanoic acid is Cc1cc(Nc2ncc(Cl)c(C)n2)cc(-c2cnn(CC(O)C(=O)O)c2)c1.
What is the InChIKey of 3-[4-[3-[(5-chloro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]pyrazol-1-yl]-2-hydroxypropanoic acid?
The InChIKey is ILLWDNGIBCUEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3/c1-10-3-12(13-6-21-24(8-13)9-16(25)17(26)27)5-14(4-10)23-18-20-7-15(19)11(2)22-18/h3-8,16,25H,9H2,1-2H3,(H,26,27)(H,20,22,23).
What are the key properties of 3-[4-[3-[(5-chloro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]pyrazol-1-yl]-2-hydroxypropanoic acid?
3-[4-[3-[(5-chloro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]pyrazol-1-yl]-2-hydroxypropanoic acid has a molecular weight of 387.83 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(5-chloro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]pyrazol-1-yl]-2-hydroxypropanoic acid is sourced from PubChem (CID 135340611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).