tert-butyl N-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-hydroxypropyl]carbamate

C14H24ClN3O3 — CID 106508989

IUPACtert-butyl N-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-hydroxypropyl]carbamate
SMILESCc1nn(C)c(CC(CO)CNC(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C14H24ClN3O3/c1-9-12(15)11(18(5)17-9)6-10(8-19)7-16-13(20)21-14(2,3)4/h10,19H,6-8H2,1-5H3,(H,16,20)
InChIKeyQNHDHOSQDFORIN-UHFFFAOYSA-N
MW317.82 g/mol
LogP2.06
Rot. Bonds5

About tert-butyl N-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-hydroxypropyl]carbamate

tert-butyl N-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-hydroxypropyl]carbamate (PubChem CID 106508989) has the molecular formula C14H24ClN3O3 and a molecular weight of 317.82 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-hydroxypropyl]carbamate
PubChem CID106508989
Molecular FormulaC14H24ClN3O3
Molecular Weight317.82 g/mol
Exact Mass317.15
IUPAC Nametert-butyl N-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-hydroxypropyl]carbamate
SMILESCc1nn(C)c(CC(CO)CNC(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C14H24ClN3O3/c1-9-12(15)11(18(5)17-9)6-10(8-19)7-16-13(20)21-14(2,3)4/h10,19H,6-8H2,1-5H3,(H,16,20)
InChIKeyQNHDHOSQDFORIN-UHFFFAOYSA-N
XLogP2.06
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-hydroxypropyl]carbamate
CID 106508898
tert-butyl N-[(2R)-2-(hydroxymethyl)-3-(2-methylpyrazol-3-yl)propyl]carbamate
CID 99801513
tert-butyl N-[2-[(3-chloro-4-pyridinyl)methyl]-3-hydroxypropyl]carbamate
CID 106508919
tert-butyl N-[2-[(2,6-dichlorophenyl)methyl]-3-hydroxypropyl]carbamate
CID 106508926
tert-butyl N-[2-(hydroxymethyl)-3-(1-methyltriazol-4-yl)propyl]carbamate
CID 107053943
tert-butyl N-[2-(hydroxymethyl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propyl]carbamate
CID 106508993
tert-butyl N-[2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl]carbamate
CID 106508886
tert-butyl N-[2-[(5-ethylthiophen-2-yl)methyl]-3-hydroxypropyl]carbamate
CID 106508909
tert-butyl N-[(2S)-2,3-dihydroxypropyl]carbamate
CID 10241638
tert-butyl N-[2-(hydroxymethyl)-5-methoxypentyl]carbamate
CID 106508903
tert-butyl N-[2-(2-chlorophenyl)-3-hydroxypropyl]carbamate
CID 66635358
3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methylbutan-2-one
CID 116560270

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-hydroxypropyl]carbamate (CID 106508989) is tert-butyl N-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-hydroxypropyl]carbamate is Cc1nn(C)c(CC(CO)CNC(=O)OC(C)(C)C)c1Cl.
What is the InChIKey of tert-butyl N-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-hydroxypropyl]carbamate?
The InChIKey is QNHDHOSQDFORIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN3O3/c1-9-12(15)11(18(5)17-9)6-10(8-19)7-16-13(20)21-14(2,3)4/h10,19H,6-8H2,1-5H3,(H,16,20).
What are the key properties of tert-butyl N-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-hydroxypropyl]carbamate?
tert-butyl N-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-hydroxypropyl]carbamate has a molecular weight of 317.82 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-hydroxypropyl]carbamate is sourced from PubChem (CID 106508989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).