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

C21H20ClN7O2 — CID 134440637

IUPACethyl 1-[6-[(4-chloro-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Nc3n[nH]c(-c4ccccc4)c3Cl)ncn2)c1C
InChIInChI=1S/C21H20ClN7O2/c1-4-31-21(30)17-12(2)28-29(13(17)3)16-10-15(23-11-24-16)25-20-18(22)19(26-27-20)14-8-6-5-7-9-14/h5-11H,4H2,1-3H3,(H2,23,24,25,26,27)
InChIKeyKUCMSCMNQBMDJZ-UHFFFAOYSA-N
MW437.89 g/mol
LogP4.24
Rot. Bonds6

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

ethyl 1-[6-[(4-chloro-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 134440637) has the molecular formula C21H20ClN7O2 and a molecular weight of 437.89 g/mol. Its IUPAC name is ethyl 1-[6-[(4-chloro-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[(4-chloro-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID134440637
Molecular FormulaC21H20ClN7O2
Molecular Weight437.89 g/mol
Exact Mass437.14
IUPAC Nameethyl 1-[6-[(4-chloro-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Nc3n[nH]c(-c4ccccc4)c3Cl)ncn2)c1C
InChIInChI=1S/C21H20ClN7O2/c1-4-31-21(30)17-12(2)28-29(13(17)3)16-10-15(23-11-24-16)25-20-18(22)19(26-27-20)14-8-6-5-7-9-14/h5-11H,4H2,1-3H3,(H2,23,24,25,26,27)
InChIKeyKUCMSCMNQBMDJZ-UHFFFAOYSA-N
XLogP4.24
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[(4-chloro-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-[(4-chloro-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (CID 134440637) is ethyl 1-[6-[(4-chloro-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[(4-chloro-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[(4-chloro-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2cc(Nc3n[nH]c(-c4ccccc4)c3Cl)ncn2)c1C.
What is the InChIKey of ethyl 1-[6-[(4-chloro-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is KUCMSCMNQBMDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O2/c1-4-31-21(30)17-12(2)28-29(13(17)3)16-10-15(23-11-24-16)25-20-18(22)19(26-27-20)14-8-6-5-7-9-14/h5-11H,4H2,1-3H3,(H2,23,24,25,26,27).
What are the key properties of ethyl 1-[6-[(4-chloro-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-[6-[(4-chloro-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 437.89 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[(4-chloro-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 134440637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).