tert-butyl 3-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]azetidine-1-carboxylate

C25H31N5O3 — CID 59504854

IUPACtert-butyl 3-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]azetidine-1-carboxylate
SMILESCC(C)n1nc(-c2ccc(C#N)cc2)c(C2CC2)c1C(=O)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H31N5O3/c1-15(2)30-22(23(31)27-19-13-29(14-19)24(32)33-25(3,4)5)20(17-10-11-17)21(28-30)18-8-6-16(12-26)7-9-18/h6-9,15,17,19H,10-11,13-14H2,1-5H3,(H,27,31)
InChIKeyYASTYZFJLPIOAE-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.23
Rot. Bonds5

About tert-butyl 3-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]azetidine-1-carboxylate (PubChem CID 59504854) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is tert-butyl 3-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]azetidine-1-carboxylate
PubChem CID59504854
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Nametert-butyl 3-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]azetidine-1-carboxylate
SMILESCC(C)n1nc(-c2ccc(C#N)cc2)c(C2CC2)c1C(=O)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H31N5O3/c1-15(2)30-22(23(31)27-19-13-29(14-19)24(32)33-25(3,4)5)20(17-10-11-17)21(28-30)18-8-6-16(12-26)7-9-18/h6-9,15,17,19H,10-11,13-14H2,1-5H3,(H,27,31)
InChIKeyYASTYZFJLPIOAE-UHFFFAOYSA-N
XLogP4.23
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]azetidine-1-carboxylate with MolForge

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Related Compounds

3-(4-cyanophenyl)-4-cyclopropyl-N-(oxan-4-yl)-1-propan-2-ylpyrazole-5-carboxamide
CID 59504787
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-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
tert-butyl 4-chloro-3-(4-cyanophenyl)-1-propan-2-ylpyrazole-5-carboxylate
CID 59504859
tert-butyl (5S)-8-(4-cyanophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167423674
4-[4-(3,3-difluorocyclobutyl)-5-iodo-1-propan-2-ylpyrazol-3-yl]benzonitrile
CID 59504789
tert-butyl (3aS,6aR)-5-[[5-chloro-4-(4-cyanophenyl)pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 175812910
4-cyano-3-(4-cyanophenyl)-N-ethyl-1-propan-2-ylpyrazole-5-carboxamide
CID 45111454
tert-butyl 3-[(5-cyano-2-formyl-3-methylimidazole-4-carbonyl)amino]azetidine-1-carboxylate
CID 146504170
tert-butyl 3-[(4-cyclopropylpyridine-2-carbonyl)amino]azetidine-1-carboxylate
CID 118946329

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]azetidine-1-carboxylate (CID 59504854) is tert-butyl 3-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]azetidine-1-carboxylate is CC(C)n1nc(-c2ccc(C#N)cc2)c(C2CC2)c1C(=O)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]azetidine-1-carboxylate?
The InChIKey is YASTYZFJLPIOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-15(2)30-22(23(31)27-19-13-29(14-19)24(32)33-25(3,4)5)20(17-10-11-17)21(28-30)18-8-6-16(12-26)7-9-18/h6-9,15,17,19H,10-11,13-14H2,1-5H3,(H,27,31).
What are the key properties of tert-butyl 3-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]azetidine-1-carboxylate has a molecular weight of 449.56 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 59504854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).