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

C21H24ClN7O2 — CID 163200957

IUPACethyl 1-[6-[(4-chloro-5-phenylpyrazolidin-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(NC3NNC(c4ccccc4)C3Cl)ncn2)c1C
InChIInChI=1S/C21H24ClN7O2/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/h5-11,18-20,26-27H,4H2,1-3H3,(H,23,24,25)
InChIKeyKNXXTQDPJXFPSO-UHFFFAOYSA-N
MW441.92 g/mol
LogP2.65
Rot. Bonds6

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

ethyl 1-[6-[(4-chloro-5-phenylpyrazolidin-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 163200957) has the molecular formula C21H24ClN7O2 and a molecular weight of 441.92 g/mol. Its IUPAC name is ethyl 1-[6-[(4-chloro-5-phenylpyrazolidin-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[(4-chloro-5-phenylpyrazolidin-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID163200957
Molecular FormulaC21H24ClN7O2
Molecular Weight441.92 g/mol
Exact Mass441.17
IUPAC Nameethyl 1-[6-[(4-chloro-5-phenylpyrazolidin-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(NC3NNC(c4ccccc4)C3Cl)ncn2)c1C
InChIInChI=1S/C21H24ClN7O2/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/h5-11,18-20,26-27H,4H2,1-3H3,(H,23,24,25)
InChIKeyKNXXTQDPJXFPSO-UHFFFAOYSA-N
XLogP2.65
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 1-[6-[(4-chloro-5-phenylpyrazolidin-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate with MolForge

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Related Compounds

6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[5-(4-fluorophenyl)-4-methylpyrazolidin-3-yl]pyrimidin-4-amine
CID 163200961
ethyl 1-[6-[[4-chloro-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
CID 149396498
ethyl 1-[6-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
CID 134440867
ethyl 1-[6-[[1-(cyclopropylmethyl)-4-ethyl-3-[4-(methylamino)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
CID 134440456
ethyl 1-[6-[[1-(cyclopropylmethyl)-4-methyl-3-pyridin-4-ylpyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
CID 160680553
ethyl 1-[6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
CID 158985140
2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]benzoic acid
CID 2740659
ethyl 3,5-dimethyl-1-pyridin-3-ylpyrazole-4-carboxylate
CID 171564003
4-[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)anilino]-4-oxobutanoic acid
CID 2740661
ethyl 1-[(2-hydroxyphenyl)methylamino]-3,5-dimethylpyrazole-4-carboxylate
CID 20590616
1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-N,N,3,5-tetramethylpyrazole-4-carboxamide
CID 142754166
ethyl 4-[2-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)oxyacetyl]piperazine-1-carboxylate
CID 7557092

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[(4-chloro-5-phenylpyrazolidin-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-[(4-chloro-5-phenylpyrazolidin-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (CID 163200957) is ethyl 1-[6-[(4-chloro-5-phenylpyrazolidin-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[(4-chloro-5-phenylpyrazolidin-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[(4-chloro-5-phenylpyrazolidin-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2cc(NC3NNC(c4ccccc4)C3Cl)ncn2)c1C.
What is the InChIKey of ethyl 1-[6-[(4-chloro-5-phenylpyrazolidin-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is KNXXTQDPJXFPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O2/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/h5-11,18-20,26-27H,4H2,1-3H3,(H,23,24,25).
What are the key properties of ethyl 1-[6-[(4-chloro-5-phenylpyrazolidin-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-[6-[(4-chloro-5-phenylpyrazolidin-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 441.92 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[(4-chloro-5-phenylpyrazolidin-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 163200957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).