tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-2-fluorophenyl]pyrazole-1-carboxylate

C18H17ClFN5O2 — CID 137387395

IUPACtert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-2-fluorophenyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc(Nc3ccnc(Cl)n3)cc2F)cn1
InChIInChI=1S/C18H17ClFN5O2/c1-18(2,3)27-17(26)25-10-11(9-22-25)13-5-4-12(8-14(13)20)23-15-6-7-21-16(19)24-15/h4-10H,1-3H3,(H,21,23,24)
InChIKeyGUABHKSRFWRKAZ-UHFFFAOYSA-N
MW389.82 g/mol
LogP4.66
Rot. Bonds3

About tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-2-fluorophenyl]pyrazole-1-carboxylate

tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-2-fluorophenyl]pyrazole-1-carboxylate (PubChem CID 137387395) has the molecular formula C18H17ClFN5O2 and a molecular weight of 389.82 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-2-fluorophenyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-2-fluorophenyl]pyrazole-1-carboxylate
PubChem CID137387395
Molecular FormulaC18H17ClFN5O2
Molecular Weight389.82 g/mol
Exact Mass389.11
IUPAC Nametert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-2-fluorophenyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc(Nc3ccnc(Cl)n3)cc2F)cn1
InChIInChI=1S/C18H17ClFN5O2/c1-18(2,3)27-17(26)25-10-11(9-22-25)13-5-4-12(8-14(13)20)23-15-6-7-21-16(19)24-15/h4-10H,1-3H3,(H,21,23,24)
InChIKeyGUABHKSRFWRKAZ-UHFFFAOYSA-N
XLogP4.66
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-2-fluorophenyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-2-fluorophenyl]pyrazole-1-carboxylate (CID 137387395) is tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-2-fluorophenyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-2-fluorophenyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-2-fluorophenyl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2ccc(Nc3ccnc(Cl)n3)cc2F)cn1.
What is the InChIKey of tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-2-fluorophenyl]pyrazole-1-carboxylate?
The InChIKey is GUABHKSRFWRKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O2/c1-18(2,3)27-17(26)25-10-11(9-22-25)13-5-4-12(8-14(13)20)23-15-6-7-21-16(19)24-15/h4-10H,1-3H3,(H,21,23,24).
What are the key properties of tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-2-fluorophenyl]pyrazole-1-carboxylate?
tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-2-fluorophenyl]pyrazole-1-carboxylate has a molecular weight of 389.82 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-2-fluorophenyl]pyrazole-1-carboxylate is sourced from PubChem (CID 137387395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).