tert-butyl 3-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate

C18H17ClFN5O2 — CID 175916540

IUPACtert-butyl 3-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(-c2ccc(Nc3nc(Cl)ncc3F)cc2)n1
InChIInChI=1S/C18H17ClFN5O2/c1-18(2,3)27-17(26)25-9-8-14(24-25)11-4-6-12(7-5-11)22-15-13(20)10-21-16(19)23-15/h4-10H,1-3H3,(H,21,22,23)
InChIKeyYXCYONIVUWDMIN-UHFFFAOYSA-N
MW389.82 g/mol
LogP4.66
Rot. Bonds3

About tert-butyl 3-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate

tert-butyl 3-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate (PubChem CID 175916540) has the molecular formula C18H17ClFN5O2 and a molecular weight of 389.82 g/mol. Its IUPAC name is tert-butyl 3-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate
PubChem CID175916540
Molecular FormulaC18H17ClFN5O2
Molecular Weight389.82 g/mol
Exact Mass389.11
IUPAC Nametert-butyl 3-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(-c2ccc(Nc3nc(Cl)ncc3F)cc2)n1
InChIInChI=1S/C18H17ClFN5O2/c1-18(2,3)27-17(26)25-9-8-14(24-25)11-4-6-12(7-5-11)22-15-13(20)10-21-16(19)23-15/h4-10H,1-3H3,(H,21,22,23)
InChIKeyYXCYONIVUWDMIN-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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Related Compounds

tert-butyl 3-(2,5-dichloropyrimidin-4-yl)pyrazole-1-carboxylate
CID 170699324
2-chloro-5-fluoro-N-(4-phenylphenyl)pyrimidin-4-amine
CID 79080683
tert-butyl 4-[4-[(4-chloro-1,3,5-triazin-2-yl)amino]phenyl]pyrazole-1-carboxylate
CID 139475149
tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-2-fluorophenyl]pyrazole-1-carboxylate
CID 137387395
tert-butyl 4-[4-[(2-chloro-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate
CID 139474960
1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]-N-prop-2-ynylmethanesulfonamide
CID 58956313
methyl 2-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxyphenoxy]acetate
CID 175245077
1-[4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethanone
CID 166477852
tert-butyl N-[[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenyl]methyl]carbamate;ethane
CID 144742959
2-chloro-5-fluoro-N-(3-fluoro-4-methylphenyl)pyrimidin-4-amine
CID 79080415
2-chloro-5-fluoro-N-(4-pyridin-4-yloxyphenyl)pyrimidin-4-amine
CID 87608860
tert-butyl 4-[5-[(2-chloropyrimidin-4-yl)amino]-2-pyridinyl]pyrazole-1-carboxylate
CID 139474896

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate (CID 175916540) is tert-butyl 3-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1ccc(-c2ccc(Nc3nc(Cl)ncc3F)cc2)n1.
What is the InChIKey of tert-butyl 3-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate?
The InChIKey is YXCYONIVUWDMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O2/c1-18(2,3)27-17(26)25-9-8-14(24-25)11-4-6-12(7-5-11)22-15-13(20)10-21-16(19)23-15/h4-10H,1-3H3,(H,21,22,23).
What are the key properties of tert-butyl 3-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate?
tert-butyl 3-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]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 3-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate is sourced from PubChem (CID 175916540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).