tert-butyl N-[1-(4-chloropyrazol-1-yl)-4-methylpent-4-en-2-yl]carbamate

C14H22ClN3O2 — CID 156881522

IUPACtert-butyl N-[1-(4-chloropyrazol-1-yl)-4-methylpent-4-en-2-yl]carbamate
SMILESC=C(C)CC(Cn1cc(Cl)cn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H22ClN3O2/c1-10(2)6-12(9-18-8-11(15)7-16-18)17-13(19)20-14(3,4)5/h7-8,12H,1,6,9H2,2-5H3,(H,17,19)
InChIKeyXAVUKVMKIWXDPL-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.40
Rot. Bonds5

About tert-butyl N-[1-(4-chloropyrazol-1-yl)-4-methylpent-4-en-2-yl]carbamate

tert-butyl N-[1-(4-chloropyrazol-1-yl)-4-methylpent-4-en-2-yl]carbamate (PubChem CID 156881522) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is tert-butyl N-[1-(4-chloropyrazol-1-yl)-4-methylpent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-chloropyrazol-1-yl)-4-methylpent-4-en-2-yl]carbamate
PubChem CID156881522
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Nametert-butyl N-[1-(4-chloropyrazol-1-yl)-4-methylpent-4-en-2-yl]carbamate
SMILESC=C(C)CC(Cn1cc(Cl)cn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H22ClN3O2/c1-10(2)6-12(9-18-8-11(15)7-16-18)17-13(19)20-14(3,4)5/h7-8,12H,1,6,9H2,2-5H3,(H,17,19)
InChIKeyXAVUKVMKIWXDPL-UHFFFAOYSA-N
XLogP3.40
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-chloropyrazol-1-yl)methyl]-2,6-dimethylhept-6-en-2-yl]carbamic acid
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(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propylpyrazol-4-yl)propanoic acid
CID 103572263
tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]pyrazol-1-yl]propan-2-yl]carbamate
CID 175499120
tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-yl]carbamate
CID 68867840
ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 140795894
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1-(4-chloropyrazol-1-yl)butan-2-one
CID 62040600
(3S)-3-(1,5-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 79584929
tert-butyl N-[(2R)-2-(3-chloropyrrol-1-yl)propyl]carbamate
CID 175182745
tert-butyl N-(1-ethylpyrazol-4-yl)carbamate
CID 65142970
3-(4-chloropyrazol-1-yl)-2,2-dimethylpropanehydrazide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-chloropyrazol-1-yl)-4-methylpent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-chloropyrazol-1-yl)-4-methylpent-4-en-2-yl]carbamate (CID 156881522) is tert-butyl N-[1-(4-chloropyrazol-1-yl)-4-methylpent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-chloropyrazol-1-yl)-4-methylpent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-chloropyrazol-1-yl)-4-methylpent-4-en-2-yl]carbamate is C=C(C)CC(Cn1cc(Cl)cn1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(4-chloropyrazol-1-yl)-4-methylpent-4-en-2-yl]carbamate?
The InChIKey is XAVUKVMKIWXDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2/c1-10(2)6-12(9-18-8-11(15)7-16-18)17-13(19)20-14(3,4)5/h7-8,12H,1,6,9H2,2-5H3,(H,17,19).
What are the key properties of tert-butyl N-[1-(4-chloropyrazol-1-yl)-4-methylpent-4-en-2-yl]carbamate?
tert-butyl N-[1-(4-chloropyrazol-1-yl)-4-methylpent-4-en-2-yl]carbamate has a molecular weight of 299.80 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-chloropyrazol-1-yl)-4-methylpent-4-en-2-yl]carbamate is sourced from PubChem (CID 156881522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).