tert-butyl N-[1-[2-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamate

C18H21F2N5O4 — CID 174997506

IUPACtert-butyl N-[1-[2-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)c1ccnc(-c2c([N+](=O)[O-])cnn2C(F)F)c1
InChIInChI=1S/C18H21F2N5O4/c1-5-6-12(23-17(26)29-18(2,3)4)11-7-8-21-13(9-11)15-14(25(27)28)10-22-24(15)16(19)20/h5,7-10,12,16H,1,6H2,2-4H3,(H,23,26)
InChIKeyFBXYZFCRDDMFJL-UHFFFAOYSA-N
MW409.39 g/mol
LogP4.39
Rot. Bonds7

About tert-butyl N-[1-[2-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamate

tert-butyl N-[1-[2-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamate (PubChem CID 174997506) has the molecular formula C18H21F2N5O4 and a molecular weight of 409.39 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamate
PubChem CID174997506
Molecular FormulaC18H21F2N5O4
Molecular Weight409.39 g/mol
Exact Mass409.16
IUPAC Nametert-butyl N-[1-[2-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)c1ccnc(-c2c([N+](=O)[O-])cnn2C(F)F)c1
InChIInChI=1S/C18H21F2N5O4/c1-5-6-12(23-17(26)29-18(2,3)4)11-7-8-21-13(9-11)15-14(25(27)28)10-22-24(15)16(19)20/h5,7-10,12,16H,1,6H2,2-4H3,(H,23,26)
InChIKeyFBXYZFCRDDMFJL-UHFFFAOYSA-N
XLogP4.39
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,6S)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 163255731
tert-butyl N-[1-[3-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate
CID 174999555
tert-butyl N-[(1S)-1-[4-[4-(but-3-enoylamino)-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 118277226
tert-butyl N-[(1S)-1-[4-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 131747019
[(1S)-1-[5-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-3-pyridinyl]but-3-enyl] N-tert-butylcarbamate
CID 175334996
2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-5-nitrobenzoic acid
CID 90313532
tert-butyl N-[(1S)-1-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]but-3-enyl]carbamate
CID 131736630
tert-butyl N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]carbamate
CID 123374562
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
tert-butyl N-[(1E)-1-[4-(methoxycarbonylamino)-2-nitrophenyl]-3-oxohepta-1,6-dien-4-yl]carbamate
CID 126606795
tert-butyl N-[(1S)-1-(2-fluoro-4-pyridinyl)-3-methylbutyl]carbamate
CID 146165264
tert-butyl N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]carbamate
CID 59278290

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamate (CID 174997506) is tert-butyl N-[1-[2-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamate is C=CCC(NC(=O)OC(C)(C)C)c1ccnc(-c2c([N+](=O)[O-])cnn2C(F)F)c1.
What is the InChIKey of tert-butyl N-[1-[2-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamate?
The InChIKey is FBXYZFCRDDMFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O4/c1-5-6-12(23-17(26)29-18(2,3)4)11-7-8-21-13(9-11)15-14(25(27)28)10-22-24(15)16(19)20/h5,7-10,12,16H,1,6H2,2-4H3,(H,23,26).
What are the key properties of tert-butyl N-[1-[2-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamate?
tert-butyl N-[1-[2-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamate has a molecular weight of 409.39 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamate is sourced from PubChem (CID 174997506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).