tert-butyl N-[1-[4-[1-methyl-4-(2-propan-2-ylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate

C25H35N5O3 — CID 123965117

IUPACtert-butyl N-[1-[4-[1-methyl-4-(2-propan-2-ylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)c1cc(-c2c(NC(=O)C(C=C)C(C)C)cnn2C)ccn1
InChIInChI=1S/C25H35N5O3/c1-9-11-19(29-24(32)33-25(5,6)7)20-14-17(12-13-26-20)22-21(15-27-30(22)8)28-23(31)18(10-2)16(3)4/h9-10,12-16,18-19H,1-2,11H2,3-8H3,(H,28,31)(H,29,32)
InChIKeyZDUXKHICBUPNNE-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.02
Rot. Bonds9

About tert-butyl N-[1-[4-[1-methyl-4-(2-propan-2-ylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate

tert-butyl N-[1-[4-[1-methyl-4-(2-propan-2-ylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate (PubChem CID 123965117) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[1-methyl-4-(2-propan-2-ylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[1-methyl-4-(2-propan-2-ylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
PubChem CID123965117
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Nametert-butyl N-[1-[4-[1-methyl-4-(2-propan-2-ylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)c1cc(-c2c(NC(=O)C(C=C)C(C)C)cnn2C)ccn1
InChIInChI=1S/C25H35N5O3/c1-9-11-19(29-24(32)33-25(5,6)7)20-14-17(12-13-26-20)22-21(15-27-30(22)8)28-23(31)18(10-2)16(3)4/h9-10,12-16,18-19H,1-2,11H2,3-8H3,(H,28,31)(H,29,32)
InChIKeyZDUXKHICBUPNNE-UHFFFAOYSA-N
XLogP5.02
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-1-[4-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 131747019
tert-butyl N-[(1S)-1-[4-[4-(but-3-enoylamino)-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 118277226
benzyl N-[(1S)-1-[4-[4-[[(2R)-2-methylbut-3-enoyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 140775214
tert-butyl N-[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamate
CID 126739807
tert-butyl N-[(1S)-1-[3-fluoro-5-[1-methyl-4-[[(2R)-2-methylbut-3-enyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamate
CID 151669448
[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid
CID 123340008
tert-butyl-[(1S)-1-[4-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamic acid
CID 121249038
1-[2-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-4-pyridinyl]but-3-enylcarbamic acid
CID 146371674
2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-5-nitrobenzoic acid
CID 90313532
5-amino-1-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]pyrazole-3-carboxylic acid
CID 118277987
(2R)-2-methyl-N-(1-methyl-5-pyridin-4-ylpyrazol-4-yl)but-3-enamide
CID 175861442
1-[5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-3-pyridinyl]but-3-enylcarbamic acid
CID 146371710

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[1-methyl-4-(2-propan-2-ylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[1-methyl-4-(2-propan-2-ylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate (CID 123965117) is tert-butyl N-[1-[4-[1-methyl-4-(2-propan-2-ylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[1-methyl-4-(2-propan-2-ylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[1-methyl-4-(2-propan-2-ylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate is C=CCC(NC(=O)OC(C)(C)C)c1cc(-c2c(NC(=O)C(C=C)C(C)C)cnn2C)ccn1.
What is the InChIKey of tert-butyl N-[1-[4-[1-methyl-4-(2-propan-2-ylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate?
The InChIKey is ZDUXKHICBUPNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-9-11-19(29-24(32)33-25(5,6)7)20-14-17(12-13-26-20)22-21(15-27-30(22)8)28-23(31)18(10-2)16(3)4/h9-10,12-16,18-19H,1-2,11H2,3-8H3,(H,28,31)(H,29,32).
What are the key properties of tert-butyl N-[1-[4-[1-methyl-4-(2-propan-2-ylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate?
tert-butyl N-[1-[4-[1-methyl-4-(2-propan-2-ylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate has a molecular weight of 453.59 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[1-methyl-4-(2-propan-2-ylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate is sourced from PubChem (CID 123965117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).