tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate

C18H23ClFN5O4 — CID 71538934

IUPACtert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
SMILESCc1cc(N(C(=O)OC(C)(C)C)c2nc(Cl)ncc2F)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23ClFN5O4/c1-10-8-12(23-25(10)16(27)29-18(5,6)7)24(15(26)28-17(2,3)4)13-11(20)9-21-14(19)22-13/h8-9H,1-7H3
InChIKeyUCNSGIHULIZYDF-UHFFFAOYSA-N
MW427.86 g/mol
LogP4.63
Rot. Bonds2

About tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate

tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate (PubChem CID 71538934) has the molecular formula C18H23ClFN5O4 and a molecular weight of 427.86 g/mol. Its IUPAC name is tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
PubChem CID71538934
Molecular FormulaC18H23ClFN5O4
Molecular Weight427.86 g/mol
Exact Mass427.14
IUPAC Nametert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
SMILESCc1cc(N(C(=O)OC(C)(C)C)c2nc(Cl)ncc2F)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23ClFN5O4/c1-10-8-12(23-25(10)16(27)29-18(5,6)7)24(15(26)28-17(2,3)4)13-11(20)9-21-14(19)22-13/h8-9H,1-7H3
InChIKeyUCNSGIHULIZYDF-UHFFFAOYSA-N
XLogP4.63
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate with MolForge

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Related Compounds

(r)-t-Butyl 4-(2-chloro-4-((1,5-dimethyl-1h-pyrazol-3-yl)amino)pyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 118485104
Tert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate
CID 71538935
Tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-methylpyrazole-1-carboxylate
CID 117788432
Tert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
CID 117796572
tert-butyl N-[6-chloro-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]-N-(4,4-difluorocyclohexyl)carbamate
CID 132207517
tert-butyl N-(4,4-difluorocyclohexyl)-N-[2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]carbamate
CID 132207781
Tert-butyl 3-[(5-fluoro-2-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
CID 144548217
Tert-butyl 4-[5-fluoro-4-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 167435891
Tert-butyl 4-[4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 167435927
Tert-butyl 4-[4-(3,5-dimethylpyrazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate
CID 168824124
Tert-butyl 4-[5-fluoro-4-(5-methylpyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 169932219
Tert-butyl 4-[5-methyl-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-3-yl]piperazine-1-carboxylate
CID 176275969

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate (CID 71538934) is tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate is Cc1cc(N(C(=O)OC(C)(C)C)c2nc(Cl)ncc2F)nn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate?
The InChIKey is UCNSGIHULIZYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN5O4/c1-10-8-12(23-25(10)16(27)29-18(5,6)7)24(15(26)28-17(2,3)4)13-11(20)9-21-14(19)22-13/h8-9H,1-7H3.
What are the key properties of tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate?
tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate has a molecular weight of 427.86 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate is sourced from PubChem (CID 71538934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).