[(1S)-1-[5-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-3-pyridinyl]but-3-enyl] N-tert-butylcarbamate

C18H21F2N5O4 — CID 175334996

IUPAC[(1S)-1-[5-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-3-pyridinyl]but-3-enyl] N-tert-butylcarbamate
SMILESC=CC[C@H](OC(=O)NC(C)(C)C)c1cncc(-c2c([N+](=O)[O-])cnn2C(F)F)c1
InChIInChI=1S/C18H21F2N5O4/c1-5-6-14(29-17(26)23-18(2,3)4)11-7-12(9-21-8-11)15-13(25(27)28)10-22-24(15)16(19)20/h5,7-10,14,16H,1,6H2,2-4H3,(H,23,26)/t14-/m0/s1
InChIKeyIKIUNBPPCROICM-AWEZNQCLSA-N
MW409.39 g/mol
LogP4.39
Rot. Bonds7

About [(1S)-1-[5-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-3-pyridinyl]but-3-enyl] N-tert-butylcarbamate

[(1S)-1-[5-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-3-pyridinyl]but-3-enyl] N-tert-butylcarbamate (PubChem CID 175334996) has the molecular formula C18H21F2N5O4 and a molecular weight of 409.39 g/mol. Its IUPAC name is [(1S)-1-[5-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-3-pyridinyl]but-3-enyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1S)-1-[5-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-3-pyridinyl]but-3-enyl] N-tert-butylcarbamate
PubChem CID175334996
Molecular FormulaC18H21F2N5O4
Molecular Weight409.39 g/mol
Exact Mass409.16
IUPAC Name[(1S)-1-[5-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-3-pyridinyl]but-3-enyl] N-tert-butylcarbamate
SMILESC=CC[C@H](OC(=O)NC(C)(C)C)c1cncc(-c2c([N+](=O)[O-])cnn2C(F)F)c1
InChIInChI=1S/C18H21F2N5O4/c1-5-6-14(29-17(26)23-18(2,3)4)11-7-12(9-21-8-11)15-13(25(27)28)10-22-24(15)16(19)20/h5,7-10,14,16H,1,6H2,2-4H3,(H,23,26)/t14-/m0/s1
InChIKeyIKIUNBPPCROICM-AWEZNQCLSA-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'}

Analyze [(1S)-1-[5-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-3-pyridinyl]but-3-enyl] N-tert-butylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[2-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamate
CID 174997506
[(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl] N-tert-butylcarbamate
CID 174997631
(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
1-(difluoromethyl)-5-methyl-4-nitropyrazole
CID 50896628
[(1S)-1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid
CID 146371740
hex-5-en-1-yn-3-yl N-tert-butylcarbamate
CID 174687513
[(1S)-1-[4-(4-nitro-1-phenylpyrazol-5-yl)-2-pyridinyl]but-3-enyl] carbamate
CID 174999615
tert-butyl N-[(1S)-1-[4-[4-(but-3-enoylamino)-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 118277226
[(1R)-1-(4-bromophenyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl] N-tert-butylcarbamate
CID 172846274
tert-butyl N-[(1S)-1-[4-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 131747019
[(1R)-1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl] N-tert-butylcarbamate
CID 175207892

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-3-pyridinyl]but-3-enyl] N-tert-butylcarbamate?
The IUPAC name of [(1S)-1-[5-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-3-pyridinyl]but-3-enyl] N-tert-butylcarbamate (CID 175334996) is [(1S)-1-[5-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-3-pyridinyl]but-3-enyl] N-tert-butylcarbamate.
What is the SMILES notation for [(1S)-1-[5-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-3-pyridinyl]but-3-enyl] N-tert-butylcarbamate?
The canonical SMILES for [(1S)-1-[5-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-3-pyridinyl]but-3-enyl] N-tert-butylcarbamate is C=CC[C@H](OC(=O)NC(C)(C)C)c1cncc(-c2c([N+](=O)[O-])cnn2C(F)F)c1.
What is the InChIKey of [(1S)-1-[5-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-3-pyridinyl]but-3-enyl] N-tert-butylcarbamate?
The InChIKey is IKIUNBPPCROICM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21F2N5O4/c1-5-6-14(29-17(26)23-18(2,3)4)11-7-12(9-21-8-11)15-13(25(27)28)10-22-24(15)16(19)20/h5,7-10,14,16H,1,6H2,2-4H3,(H,23,26)/t14-/m0/s1.
What are the key properties of [(1S)-1-[5-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-3-pyridinyl]but-3-enyl] N-tert-butylcarbamate?
[(1S)-1-[5-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-3-pyridinyl]but-3-enyl] N-tert-butylcarbamate 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 [(1S)-1-[5-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-3-pyridinyl]but-3-enyl] N-tert-butylcarbamate is sourced from PubChem (CID 175334996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).