tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-[(2,2-difluorocyclopropyl)methyl]carbamate

C17H19ClF2N4O2 — CID 69260954

IUPACtert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-[(2,2-difluorocyclopropyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC1CC1(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C17H19ClF2N4O2/c1-16(2,3)26-15(25)23(9-11-7-17(11,19)20)13-10-24(22-14(13)18)12-5-4-6-21-8-12/h4-6,8,10-11H,7,9H2,1-3H3
InChIKeyCENSJJOCHPLSAM-UHFFFAOYSA-N
MW384.81 g/mol
LogP4.32
Rot. Bonds4

About tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-[(2,2-difluorocyclopropyl)methyl]carbamate

tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-[(2,2-difluorocyclopropyl)methyl]carbamate (PubChem CID 69260954) has the molecular formula C17H19ClF2N4O2 and a molecular weight of 384.81 g/mol. Its IUPAC name is tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-[(2,2-difluorocyclopropyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-[(2,2-difluorocyclopropyl)methyl]carbamate
PubChem CID69260954
Molecular FormulaC17H19ClF2N4O2
Molecular Weight384.81 g/mol
Exact Mass384.12
IUPAC Nametert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-[(2,2-difluorocyclopropyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC1CC1(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C17H19ClF2N4O2/c1-16(2,3)26-15(25)23(9-11-7-17(11,19)20)13-10-24(22-14(13)18)12-5-4-6-21-8-12/h4-6,8,10-11H,7,9H2,1-3H3
InChIKeyCENSJJOCHPLSAM-UHFFFAOYSA-N
XLogP4.32
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.81
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-[(2,2-difluorocyclopropyl)methyl]carbamate?
The IUPAC name of tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-[(2,2-difluorocyclopropyl)methyl]carbamate (CID 69260954) is tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-[(2,2-difluorocyclopropyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-[(2,2-difluorocyclopropyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-[(2,2-difluorocyclopropyl)methyl]carbamate is CC(C)(C)OC(=O)N(CC1CC1(F)F)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-[(2,2-difluorocyclopropyl)methyl]carbamate?
The InChIKey is CENSJJOCHPLSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF2N4O2/c1-16(2,3)26-15(25)23(9-11-7-17(11,19)20)13-10-24(22-14(13)18)12-5-4-6-21-8-12/h4-6,8,10-11H,7,9H2,1-3H3.
What are the key properties of tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-[(2,2-difluorocyclopropyl)methyl]carbamate?
tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-[(2,2-difluorocyclopropyl)methyl]carbamate has a molecular weight of 384.81 g/mol, XLogP of 4.32, 4 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-pyridin-3-ylpyrazol-4-yl)-N-[(2,2-difluorocyclopropyl)methyl]carbamate is sourced from PubChem (CID 69260954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).