tert-butyl N-[3-chloro-1-(5-chloro-3-pyridinyl)pyrazol-4-yl]-N-methylcarbamate

C14H16Cl2N4O2 — CID 86700644

IUPACtert-butyl N-[3-chloro-1-(5-chloro-3-pyridinyl)pyrazol-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cn(-c2cncc(Cl)c2)nc1Cl
InChIInChI=1S/C14H16Cl2N4O2/c1-14(2,3)22-13(21)19(4)11-8-20(18-12(11)16)10-5-9(15)6-17-7-10/h5-8H,1-4H3
InChIKeyWACYBHRTAQFVNE-UHFFFAOYSA-N
MW343.21 g/mol
LogP3.95
Rot. Bonds2

About tert-butyl N-[3-chloro-1-(5-chloro-3-pyridinyl)pyrazol-4-yl]-N-methylcarbamate

tert-butyl N-[3-chloro-1-(5-chloro-3-pyridinyl)pyrazol-4-yl]-N-methylcarbamate (PubChem CID 86700644) has the molecular formula C14H16Cl2N4O2 and a molecular weight of 343.21 g/mol. Its IUPAC name is tert-butyl N-[3-chloro-1-(5-chloro-3-pyridinyl)pyrazol-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-chloro-1-(5-chloro-3-pyridinyl)pyrazol-4-yl]-N-methylcarbamate
PubChem CID86700644
Molecular FormulaC14H16Cl2N4O2
Molecular Weight343.21 g/mol
Exact Mass342.07
IUPAC Nametert-butyl N-[3-chloro-1-(5-chloro-3-pyridinyl)pyrazol-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cn(-c2cncc(Cl)c2)nc1Cl
InChIInChI=1S/C14H16Cl2N4O2/c1-14(2,3)22-13(21)19(4)11-8-20(18-12(11)16)10-5-9(15)6-17-7-10/h5-8H,1-4H3
InChIKeyWACYBHRTAQFVNE-UHFFFAOYSA-N
XLogP3.95
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(trideuteriomethyl)carbamate
CID 90359856
[3-chloro-1-(5-chloro-3-pyridinyl)pyrazol-4-yl]-(2,2-dimethylpropyl)carbamic acid
CID 118897506
tert-butyl N-methyl-N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-methyl-1-pyrimidin-5-ylpyrazol-4-yl)carbamate
CID 161477057
2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate
CID 86700580
tert-butyl N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]carbamate
CID 90359788
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N,2,2-trimethyl-3-methylsulfanylpropanamide
CID 86705839
tert-butyl N-(2-chloro-5-nitro-3-pyridinyl)-N-methylcarbamate
CID 125116620
tert-butyl N-methyl-N-(1-pyridin-3-ylpyrazol-4-yl)carbamate
CID 67499598
tert-butyl N-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-methylcarbamate
CID 166549928
(4Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-methoxyimino-N-methylpentanamide
CID 118032671
methyl 2-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-8-carboxylate
CID 155456704
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluorobutylsulfonyl)-N-methylpropanamide
CID 118945717

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-chloro-1-(5-chloro-3-pyridinyl)pyrazol-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-chloro-1-(5-chloro-3-pyridinyl)pyrazol-4-yl]-N-methylcarbamate (CID 86700644) is tert-butyl N-[3-chloro-1-(5-chloro-3-pyridinyl)pyrazol-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-chloro-1-(5-chloro-3-pyridinyl)pyrazol-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-chloro-1-(5-chloro-3-pyridinyl)pyrazol-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cn(-c2cncc(Cl)c2)nc1Cl.
What is the InChIKey of tert-butyl N-[3-chloro-1-(5-chloro-3-pyridinyl)pyrazol-4-yl]-N-methylcarbamate?
The InChIKey is WACYBHRTAQFVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N4O2/c1-14(2,3)22-13(21)19(4)11-8-20(18-12(11)16)10-5-9(15)6-17-7-10/h5-8H,1-4H3.
What are the key properties of tert-butyl N-[3-chloro-1-(5-chloro-3-pyridinyl)pyrazol-4-yl]-N-methylcarbamate?
tert-butyl N-[3-chloro-1-(5-chloro-3-pyridinyl)pyrazol-4-yl]-N-methylcarbamate has a molecular weight of 343.21 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-chloro-1-(5-chloro-3-pyridinyl)pyrazol-4-yl]-N-methylcarbamate is sourced from PubChem (CID 86700644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).