tert-butyl N-[3-(4-aminopyrazol-1-yl)-2-[(dimethylamino)methyl]-3-phenylpropyl]-N-methylcarbamate

C21H33N5O2 — CID 118133789

IUPACtert-butyl N-[3-(4-aminopyrazol-1-yl)-2-[(dimethylamino)methyl]-3-phenylpropyl]-N-methylcarbamate
SMILESCN(C)CC(CN(C)C(=O)OC(C)(C)C)C(c1ccccc1)n1cc(N)cn1
InChIInChI=1S/C21H33N5O2/c1-21(2,3)28-20(27)25(6)14-17(13-24(4)5)19(16-10-8-7-9-11-16)26-15-18(22)12-23-26/h7-12,15,17,19H,13-14,22H2,1-6H3
InChIKeyYMNKUQJLRDHQLG-UHFFFAOYSA-N
MW387.53 g/mol
LogP3.10
Rot. Bonds7

About tert-butyl N-[3-(4-aminopyrazol-1-yl)-2-[(dimethylamino)methyl]-3-phenylpropyl]-N-methylcarbamate

tert-butyl N-[3-(4-aminopyrazol-1-yl)-2-[(dimethylamino)methyl]-3-phenylpropyl]-N-methylcarbamate (PubChem CID 118133789) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is tert-butyl N-[3-(4-aminopyrazol-1-yl)-2-[(dimethylamino)methyl]-3-phenylpropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-aminopyrazol-1-yl)-2-[(dimethylamino)methyl]-3-phenylpropyl]-N-methylcarbamate
PubChem CID118133789
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Nametert-butyl N-[3-(4-aminopyrazol-1-yl)-2-[(dimethylamino)methyl]-3-phenylpropyl]-N-methylcarbamate
SMILESCN(C)CC(CN(C)C(=O)OC(C)(C)C)C(c1ccccc1)n1cc(N)cn1
InChIInChI=1S/C21H33N5O2/c1-21(2,3)28-20(27)25(6)14-17(13-24(4)5)19(16-10-8-7-9-11-16)26-15-18(22)12-23-26/h7-12,15,17,19H,13-14,22H2,1-6H3
InChIKeyYMNKUQJLRDHQLG-UHFFFAOYSA-N
XLogP3.10
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-aminopyrazol-1-yl)-2-[(dimethylamino)methyl]-3-phenylpropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-(4-aminopyrazol-1-yl)-2-[(dimethylamino)methyl]-3-phenylpropyl]-N-methylcarbamate (CID 118133789) is tert-butyl N-[3-(4-aminopyrazol-1-yl)-2-[(dimethylamino)methyl]-3-phenylpropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(4-aminopyrazol-1-yl)-2-[(dimethylamino)methyl]-3-phenylpropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-(4-aminopyrazol-1-yl)-2-[(dimethylamino)methyl]-3-phenylpropyl]-N-methylcarbamate is CN(C)CC(CN(C)C(=O)OC(C)(C)C)C(c1ccccc1)n1cc(N)cn1.
What is the InChIKey of tert-butyl N-[3-(4-aminopyrazol-1-yl)-2-[(dimethylamino)methyl]-3-phenylpropyl]-N-methylcarbamate?
The InChIKey is YMNKUQJLRDHQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-21(2,3)28-20(27)25(6)14-17(13-24(4)5)19(16-10-8-7-9-11-16)26-15-18(22)12-23-26/h7-12,15,17,19H,13-14,22H2,1-6H3.
What are the key properties of tert-butyl N-[3-(4-aminopyrazol-1-yl)-2-[(dimethylamino)methyl]-3-phenylpropyl]-N-methylcarbamate?
tert-butyl N-[3-(4-aminopyrazol-1-yl)-2-[(dimethylamino)methyl]-3-phenylpropyl]-N-methylcarbamate has a molecular weight of 387.53 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-aminopyrazol-1-yl)-2-[(dimethylamino)methyl]-3-phenylpropyl]-N-methylcarbamate is sourced from PubChem (CID 118133789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).