ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate

C22H21ClN6O2 — CID 157483226

IUPACethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Cc3[nH]nc(-c4ccccc4)c3Cl)ncn2)c1C
InChIInChI=1S/C22H21ClN6O2/c1-4-31-22(30)19-13(2)28-29(14(19)3)18-11-16(24-12-25-18)10-17-20(23)21(27-26-17)15-8-6-5-7-9-15/h5-9,11-12H,4,10H2,1-3H3,(H,26,27)
InChIKeyBWKAQWJOEZQIPX-UHFFFAOYSA-N
MW436.90 g/mol
LogP4.09
Rot. Bonds6

About ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 157483226) has the molecular formula C22H21ClN6O2 and a molecular weight of 436.90 g/mol. Its IUPAC name is ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID157483226
Molecular FormulaC22H21ClN6O2
Molecular Weight436.90 g/mol
Exact Mass436.14
IUPAC Nameethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Cc3[nH]nc(-c4ccccc4)c3Cl)ncn2)c1C
InChIInChI=1S/C22H21ClN6O2/c1-4-31-22(30)19-13(2)28-29(14(19)3)18-11-16(24-12-25-18)10-17-20(23)21(27-26-17)15-8-6-5-7-9-15/h5-9,11-12H,4,10H2,1-3H3,(H,26,27)
InChIKeyBWKAQWJOEZQIPX-UHFFFAOYSA-N
XLogP4.09
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (CID 157483226) is ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2cc(Cc3[nH]nc(-c4ccccc4)c3Cl)ncn2)c1C.
What is the InChIKey of ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is BWKAQWJOEZQIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O2/c1-4-31-22(30)19-13(2)28-29(14(19)3)18-11-16(24-12-25-18)10-17-20(23)21(27-26-17)15-8-6-5-7-9-15/h5-9,11-12H,4,10H2,1-3H3,(H,26,27).
What are the key properties of ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 436.90 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 157483226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).