[2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate

C20H21ClN5O5P — CID 10322807

IUPAC[2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate
SMILESO=C(COP(=O)(O)O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIInChI=1S/C20H21ClN5O5P/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(27)11-31-32(28,29)30/h1-5,8,12,14H,6-7,9-11H2,(H,24,25)(H2,28,29,30)
InChIKeyOIDUVLVEWLBCMN-UHFFFAOYSA-N
MW477.85 g/mol
LogP3.00
Rot. Bonds6

About [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate

[2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate (PubChem CID 10322807) has the molecular formula C20H21ClN5O5P and a molecular weight of 477.85 g/mol. Its IUPAC name is [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate
PubChem CID10322807
Molecular FormulaC20H21ClN5O5P
Molecular Weight477.85 g/mol
Exact Mass477.10
IUPAC Name[2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate
SMILESO=C(COP(=O)(O)O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIInChI=1S/C20H21ClN5O5P/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(27)11-31-32(28,29)30/h1-5,8,12,14H,6-7,9-11H2,(H,24,25)(H2,28,29,30)
InChIKeyOIDUVLVEWLBCMN-UHFFFAOYSA-N
XLogP3.00
TPSA141.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.85
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Sd-0006
CID 9865587
2-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)ethanol
CID 9827288
1-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-methylpropan-2-ol
CID 9844525
p38 MAP Kinase Inhibitor V
CID 9884921
1-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-methoxyethanone
CID 10319451
1-(4-(3-(4-chlorophenyl)-4-(pyridin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-methoxyethanone
CID 22037368
4-[3-(1-acetylpiperidin-4-yl)-5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine
CID 22066045
p38 MAPK-IN-2
CID 10364560
(1S,2S)-2-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)cyclopentanol
CID 46865979
1-(4-(3-(4-chlorophenyl)-4-(pyridin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-hydroxyethanone
CID 46884665
2-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-methylpropan-1-ol
CID 46884695
4-(3-(4-chlorophenyl)-5-(1-(tetrahydrofuran-3-yl)piperidin-4-yl)-1H-pyrazol-4-yl)pyrimidine
CID 46884696

Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate?
The IUPAC name of [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate (CID 10322807) is [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate.
What is the SMILES notation for [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate?
The canonical SMILES for [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate is O=C(COP(=O)(O)O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.
What is the InChIKey of [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate?
The InChIKey is OIDUVLVEWLBCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN5O5P/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(27)11-31-32(28,29)30/h1-5,8,12,14H,6-7,9-11H2,(H,24,25)(H2,28,29,30).
What are the key properties of [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate?
[2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate has a molecular weight of 477.85 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate is sourced from PubChem (CID 10322807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).