tert-butyl 4-chloro-3-(4-cyanophenyl)-1-propan-2-ylpyrazole-5-carboxylate

C18H20ClN3O2 — CID 59504859

IUPACtert-butyl 4-chloro-3-(4-cyanophenyl)-1-propan-2-ylpyrazole-5-carboxylate
SMILESCC(C)n1nc(-c2ccc(C#N)cc2)c(Cl)c1C(=O)OC(C)(C)C
InChIInChI=1S/C18H20ClN3O2/c1-11(2)22-16(17(23)24-18(3,4)5)14(19)15(21-22)13-8-6-12(10-20)7-9-13/h6-9,11H,1-5H3
InChIKeyFSOZMSNFZLKMOX-UHFFFAOYSA-N
MW345.83 g/mol
LogP4.61
Rot. Bonds3

About tert-butyl 4-chloro-3-(4-cyanophenyl)-1-propan-2-ylpyrazole-5-carboxylate

tert-butyl 4-chloro-3-(4-cyanophenyl)-1-propan-2-ylpyrazole-5-carboxylate (PubChem CID 59504859) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is tert-butyl 4-chloro-3-(4-cyanophenyl)-1-propan-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-3-(4-cyanophenyl)-1-propan-2-ylpyrazole-5-carboxylate
PubChem CID59504859
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Nametert-butyl 4-chloro-3-(4-cyanophenyl)-1-propan-2-ylpyrazole-5-carboxylate
SMILESCC(C)n1nc(-c2ccc(C#N)cc2)c(Cl)c1C(=O)OC(C)(C)C
InChIInChI=1S/C18H20ClN3O2/c1-11(2)22-16(17(23)24-18(3,4)5)14(19)15(21-22)13-8-6-12(10-20)7-9-13/h6-9,11H,1-5H3
InChIKeyFSOZMSNFZLKMOX-UHFFFAOYSA-N
XLogP4.61
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]azetidine-1-carboxylate
CID 59504854
4-cyano-3-(4-cyanophenyl)-N-ethyl-1-propan-2-ylpyrazole-5-carboxamide
CID 45111454
methyl 2-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]-2-methylpropanoate
CID 45110334
4-cyano-3-(4-cyanophenyl)-N-cyclopropyl-1-propan-2-ylpyrazole-5-carboxamide
CID 45111596
3-(4-cyanophenyl)-N-(cyclopropylmethyl)-4-ethyl-1-propan-2-ylpyrazole-5-carboxamide
CID 59504827
3-(4-cyanophenyl)-N-cyclopropyl-4-ethyl-1-propan-2-ylpyrazole-5-carboxamide
CID 59504837
3-(4-cyanophenyl)-4-cyclopropyl-N-(cyclopropylmethyl)-N-methyl-1-propan-2-ylpyrazole-5-carboxamide
CID 45110722
3-(4-cyanophenyl)-4-cyclopropyl-N-(oxan-4-yl)-1-propan-2-ylpyrazole-5-carboxamide
CID 59504787
4-[4-(3,3-difluorocyclobutyl)-5-iodo-1-propan-2-ylpyrazol-3-yl]benzonitrile
CID 59504789
tert-butyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 59765522
tert-butyl 5-cyano-2-iodobenzoate
CID 57468510
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-3-(4-cyanophenyl)-1-propan-2-ylpyrazole-5-carboxylate?
The IUPAC name of tert-butyl 4-chloro-3-(4-cyanophenyl)-1-propan-2-ylpyrazole-5-carboxylate (CID 59504859) is tert-butyl 4-chloro-3-(4-cyanophenyl)-1-propan-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-3-(4-cyanophenyl)-1-propan-2-ylpyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-3-(4-cyanophenyl)-1-propan-2-ylpyrazole-5-carboxylate is CC(C)n1nc(-c2ccc(C#N)cc2)c(Cl)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-chloro-3-(4-cyanophenyl)-1-propan-2-ylpyrazole-5-carboxylate?
The InChIKey is FSOZMSNFZLKMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-11(2)22-16(17(23)24-18(3,4)5)14(19)15(21-22)13-8-6-12(10-20)7-9-13/h6-9,11H,1-5H3.
What are the key properties of tert-butyl 4-chloro-3-(4-cyanophenyl)-1-propan-2-ylpyrazole-5-carboxylate?
tert-butyl 4-chloro-3-(4-cyanophenyl)-1-propan-2-ylpyrazole-5-carboxylate has a molecular weight of 345.83 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-3-(4-cyanophenyl)-1-propan-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 59504859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).