tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate

C27H32Cl2N8O4 — CID 162084175

IUPACtert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate
SMILESCC(C)(C)OC(=O)Nc1cn(-c2cccnc2)nc1Cl.CN(C(=O)OC(C)(C)C)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C14H17ClN4O2.C13H15ClN4O2/c1-14(2,3)21-13(20)18(4)11-9-19(17-12(11)15)10-6-5-7-16-8-10;1-13(2,3)20-12(19)16-10-8-18(17-11(10)14)9-5-4-6-15-7-9/h5-9H,1-4H3;4-8H,1-3H3,(H,16,19)
InChIKeyZCSXZZYZMVYBHF-UHFFFAOYSA-N
MW603.51 g/mol
LogP6.56
Rot. Bonds4

About tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate

tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate (PubChem CID 162084175) has the molecular formula C27H32Cl2N8O4 and a molecular weight of 603.51 g/mol. Its IUPAC name is tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate
PubChem CID162084175
Molecular FormulaC27H32Cl2N8O4
Molecular Weight603.51 g/mol
Exact Mass602.19
IUPAC Nametert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate
SMILESCC(C)(C)OC(=O)Nc1cn(-c2cccnc2)nc1Cl.CN(C(=O)OC(C)(C)C)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C14H17ClN4O2.C13H15ClN4O2/c1-14(2,3)21-13(20)18(4)11-9-19(17-12(11)15)10-6-5-7-16-8-10;1-13(2,3)20-12(19)16-10-8-18(17-11(10)14)9-5-4-6-15-7-9/h5-9H,1-4H3;4-8H,1-3H3,(H,16,19)
InChIKeyZCSXZZYZMVYBHF-UHFFFAOYSA-N
XLogP6.56
TPSA129.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.51
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl N-[(3S)-3-[(1-pyridin-4-ylpyrazol-4-yl)amino]butyl]carbamate
CID 164638616
tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(5,5,5-trifluoropentyl)carbamate
CID 72194064
tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2-fluoroethyl)carbamate
CID 89879132
(1-methylcyclopropyl) N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(3-fluoropropyl)carbamate
CID 89879175
tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(4,4,4-trifluorobutyl)carbamate
CID 89879244
tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(3,3,3-trifluoropropyl)carbamate
CID 89879246
tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)carbamate
CID 89879312
tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(4-fluorobutyl)carbamate
CID 89879346
tert-butyl N-(3-chloro-5-fluoro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate
CID 89879361
tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(3-fluoropropyl)carbamate
CID 89883797
tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(2,2-difluoroethyl)carbamate
CID 89883799
tert-butyl N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-methylcarbamate
CID 89884577

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate (CID 162084175) is tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate is CC(C)(C)OC(=O)Nc1cn(-c2cccnc2)nc1Cl.CN(C(=O)OC(C)(C)C)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate?
The InChIKey is ZCSXZZYZMVYBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2.C13H15ClN4O2/c1-14(2,3)21-13(20)18(4)11-9-19(17-12(11)15)10-6-5-7-16-8-10;1-13(2,3)20-12(19)16-10-8-18(17-11(10)14)9-5-4-6-15-7-9/h5-9H,1-4H3;4-8H,1-3H3,(H,16,19).
What are the key properties of tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate?
tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate has a molecular weight of 603.51 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methylcarbamate is sourced from PubChem (CID 162084175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).