(3-pyrazol-1-ylphenyl) 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate

C18H13N5O2S — CID 154799074

IUPAC(3-pyrazol-1-ylphenyl) 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ncccn2)sc1C(=O)Oc1cccc(-n2cccn2)c1
InChIInChI=1S/C18H13N5O2S/c1-12-15(26-17(22-12)16-19-7-3-8-20-16)18(24)25-14-6-2-5-13(11-14)23-10-4-9-21-23/h2-11H,1H3
InChIKeyIVRVAPBWEBLZEV-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.31
Rot. Bonds4

About (3-pyrazol-1-ylphenyl) 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate

(3-pyrazol-1-ylphenyl) 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 154799074) has the molecular formula C18H13N5O2S and a molecular weight of 363.40 g/mol. Its IUPAC name is (3-pyrazol-1-ylphenyl) 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(3-pyrazol-1-ylphenyl) 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
PubChem CID154799074
Molecular FormulaC18H13N5O2S
Molecular Weight363.40 g/mol
Exact Mass363.08
IUPAC Name(3-pyrazol-1-ylphenyl) 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ncccn2)sc1C(=O)Oc1cccc(-n2cccn2)c1
InChIInChI=1S/C18H13N5O2S/c1-12-15(26-17(22-12)16-19-7-3-8-20-16)18(24)25-14-6-2-5-13(11-14)23-10-4-9-21-23/h2-11H,1H3
InChIKeyIVRVAPBWEBLZEV-UHFFFAOYSA-N
XLogP3.31
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)-2-fluorophenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 57505542
N-[5-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)-2-fluorophenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 57505627
2-chloro-N-[5-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)-2-fluorophenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 57505669
N-[3-(difluoromethoxy)phenyl]-4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 118305549
2-[(4-fluorophenoxy)methyl]-4-methyl-N-(2-pyrazol-1-yl-3-pyridinyl)-1,3-thiazole-5-carboxamide
CID 30884881
[2-[(4-Fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704179
[2-[(4-Fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 56109481
N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 24767977
N-[3-({2-[(cyclopropylcarbonyl)amino][1,2,4]triazolo[1,5-a]pyridin-6-yl}oxy)phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 57749312
[4-(Tetrazol-1-yl)phenyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 16563186
4-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-pyrimidinamine
CID 28139519
2-(4-ethoxyphenyl)-4-methyl-N-(6-pyrazol-1-yl-3-pyridinyl)-1,3-thiazole-5-carboxamide
CID 40051407

Frequently Asked Questions

What is the IUPAC name of (3-pyrazol-1-ylphenyl) 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of (3-pyrazol-1-ylphenyl) 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate (CID 154799074) is (3-pyrazol-1-ylphenyl) 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (3-pyrazol-1-ylphenyl) 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (3-pyrazol-1-ylphenyl) 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ncccn2)sc1C(=O)Oc1cccc(-n2cccn2)c1.
What is the InChIKey of (3-pyrazol-1-ylphenyl) 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
The InChIKey is IVRVAPBWEBLZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2S/c1-12-15(26-17(22-12)16-19-7-3-8-20-16)18(24)25-14-6-2-5-13(11-14)23-10-4-9-21-23/h2-11H,1H3.
What are the key properties of (3-pyrazol-1-ylphenyl) 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
(3-pyrazol-1-ylphenyl) 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 363.40 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyrazol-1-ylphenyl) 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 154799074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).