5-amino-1-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]pyrazole-3-carboxylic acid

C18H23N5O4 — CID 118277987

IUPAC5-amino-1-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]pyrazole-3-carboxylic acid
SMILESC=CCC(NC(=O)OC(C)(C)C)c1cc(-n2nc(C(=O)O)cc2N)ccn1
InChIInChI=1S/C18H23N5O4/c1-5-6-12(21-17(26)27-18(2,3)4)13-9-11(7-8-20-13)23-15(19)10-14(22-23)16(24)25/h5,7-10,12H,1,6,19H2,2-4H3,(H,21,26)(H,24,25)
InChIKeyJIERNNANZZUZQE-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.69
Rot. Bonds6

About 5-amino-1-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]pyrazole-3-carboxylic acid

5-amino-1-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]pyrazole-3-carboxylic acid (PubChem CID 118277987) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 5-amino-1-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]pyrazole-3-carboxylic acid
PubChem CID118277987
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name5-amino-1-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]pyrazole-3-carboxylic acid
SMILESC=CCC(NC(=O)OC(C)(C)C)c1cc(-n2nc(C(=O)O)cc2N)ccn1
InChIInChI=1S/C18H23N5O4/c1-5-6-12(21-17(26)27-18(2,3)4)13-9-11(7-8-20-13)23-15(19)10-14(22-23)16(24)25/h5,7-10,12H,1,6,19H2,2-4H3,(H,21,26)(H,24,25)
InChIKeyJIERNNANZZUZQE-UHFFFAOYSA-N
XLogP2.69
TPSA132.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-amino-1-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]pyrazole-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamate
CID 126739807
2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-5-nitrobenzoic acid
CID 90313532
tert-butyl N-[(1S)-1-[4-[4-(but-3-enoylamino)-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 118277226
[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 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-[(1S,2R)-2-(but-3-enylcarbamoyl)cyclopropyl]-2-pyridinyl]but-3-enyl]carbamate
CID 126537614
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
tert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate
CID 102420533
tert-butyl N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]carbamate
CID 123374562
tert-butyl N-[(1S)-1-[1-[(Z)-prop-1-enyl]pyrrol-2-yl]but-3-enyl]carbamate
CID 25137037
tert-butyl N-[2-amino-1-(2-methylpyrimidin-4-yl)ethyl]carbamate
CID 115527043
tert-butyl N-[2-amino-1-(2-methylpyrazol-3-yl)ethyl]carbamate
CID 114553832

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]pyrazole-3-carboxylic acid?
The IUPAC name of 5-amino-1-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]pyrazole-3-carboxylic acid (CID 118277987) is 5-amino-1-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-amino-1-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]pyrazole-3-carboxylic acid is C=CCC(NC(=O)OC(C)(C)C)c1cc(-n2nc(C(=O)O)cc2N)ccn1.
What is the InChIKey of 5-amino-1-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]pyrazole-3-carboxylic acid?
The InChIKey is JIERNNANZZUZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-5-6-12(21-17(26)27-18(2,3)4)13-9-11(7-8-20-13)23-15(19)10-14(22-23)16(24)25/h5,7-10,12H,1,6,19H2,2-4H3,(H,21,26)(H,24,25).
What are the key properties of 5-amino-1-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]pyrazole-3-carboxylic acid?
5-amino-1-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]pyrazole-3-carboxylic acid has a molecular weight of 373.41 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 118277987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).