tert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate

C21H24N4O3 — CID 155703043

IUPACtert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate
SMILESCC(C(=O)Nc1cc(C2CC2)n(C(=O)OC(C)(C)C)n1)c1ccc(C#N)cc1
InChIInChI=1S/C21H24N4O3/c1-13(15-7-5-14(12-22)6-8-15)19(26)23-18-11-17(16-9-10-16)25(24-18)20(27)28-21(2,3)4/h5-8,11,13,16H,9-10H2,1-4H3,(H,23,24,26)
InChIKeyMIWIZSSKLSJRNV-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.16
Rot. Bonds4

About tert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate

tert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate (PubChem CID 155703043) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate
PubChem CID155703043
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Nametert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate
SMILESCC(C(=O)Nc1cc(C2CC2)n(C(=O)OC(C)(C)C)n1)c1ccc(C#N)cc1
InChIInChI=1S/C21H24N4O3/c1-13(15-7-5-14(12-22)6-8-15)19(26)23-18-11-17(16-9-10-16)25(24-18)20(27)28-21(2,3)4/h5-8,11,13,16H,9-10H2,1-4H3,(H,23,24,26)
InChIKeyMIWIZSSKLSJRNV-UHFFFAOYSA-N
XLogP4.16
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[4-[1-[[5-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]phenyl]piperazine-1-carboxylate
CID 139558808
tert-butyl 5-cyclopropyl-3-[(2,2-diphenylacetyl)amino]pyrazole-1-carboxylate
CID 11418646
tert-butyl 5-[2-(4-bromophenyl)propanoylamino]-3-cyclopropylpyrazole-1-carboxylate
CID 139558779
tert-butyl 3-cyclobutyl-5-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoylamino]pyrazole-1-carboxylate
CID 18423585
1-O-tert-butyl 4-O-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8924445
tert-butyl 3-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]azetidine-1-carboxylate
CID 59504854
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
tert-butyl 5-cyclopropyl-3-[[2-phenyl-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]pyrazole-1-carboxylate
CID 58169585
tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
CID 118209077
tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68805308
tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11922845
(2R)-2-(4-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 7146121

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate (CID 155703043) is tert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate is CC(C(=O)Nc1cc(C2CC2)n(C(=O)OC(C)(C)C)n1)c1ccc(C#N)cc1.
What is the InChIKey of tert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate?
The InChIKey is MIWIZSSKLSJRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-13(15-7-5-14(12-22)6-8-15)19(26)23-18-11-17(16-9-10-16)25(24-18)20(27)28-21(2,3)4/h5-8,11,13,16H,9-10H2,1-4H3,(H,23,24,26).
What are the key properties of tert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate?
tert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate has a molecular weight of 380.45 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate is sourced from PubChem (CID 155703043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).