tert-butyl N-[3-[(1-ethylpyrazol-4-yl)methylamino]phenyl]carbamate

C17H24N4O2 — CID 107239945

IUPACtert-butyl N-[3-[(1-ethylpyrazol-4-yl)methylamino]phenyl]carbamate
SMILESCCn1cc(CNc2cccc(NC(=O)OC(C)(C)C)c2)cn1
InChIInChI=1S/C17H24N4O2/c1-5-21-12-13(11-19-21)10-18-14-7-6-8-15(9-14)20-16(22)23-17(2,3)4/h6-9,11-12,18H,5,10H2,1-4H3,(H,20,22)
InChIKeyPIHOSNKUMFCJDN-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.86
Rot. Bonds5

About tert-butyl N-[3-[(1-ethylpyrazol-4-yl)methylamino]phenyl]carbamate

tert-butyl N-[3-[(1-ethylpyrazol-4-yl)methylamino]phenyl]carbamate (PubChem CID 107239945) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is tert-butyl N-[3-[(1-ethylpyrazol-4-yl)methylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(1-ethylpyrazol-4-yl)methylamino]phenyl]carbamate
PubChem CID107239945
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Nametert-butyl N-[3-[(1-ethylpyrazol-4-yl)methylamino]phenyl]carbamate
SMILESCCn1cc(CNc2cccc(NC(=O)OC(C)(C)C)c2)cn1
InChIInChI=1S/C17H24N4O2/c1-5-21-12-13(11-19-21)10-18-14-7-6-8-15(9-14)20-16(22)23-17(2,3)4/h6-9,11-12,18H,5,10H2,1-4H3,(H,20,22)
InChIKeyPIHOSNKUMFCJDN-UHFFFAOYSA-N
XLogP3.86
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(1-ethylpyrazol-4-yl)carbamate
CID 65142970
N-[(1-ethylpyrazol-4-yl)methyl]-3-(methoxymethyl)aniline
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tert-butyl N-[3-(2,2-dimethylpropylamino)phenyl]carbamate
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N-[(1-ethylpyrazol-4-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 103818746
tert-butyl N-[3-[[(1-ethylpyrazol-4-yl)methylamino]methyl]pentan-3-yl]carbamate
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methyl N-[3-(pyrimidin-5-ylmethylamino)phenyl]carbamate
CID 55109608
tert-butyl N-[2-[[(1-ethylpyrazol-4-yl)amino]methyl]-4-fluorophenyl]carbamate
CID 136558664
tert-butyl N-[3-[(2-aminophenyl)methylamino]phenyl]carbamate
CID 107239870
tert-butyl N-[3-(2-methyltriazol-4-yl)phenyl]carbamate
CID 166844908
tert-butyl N-[3-(1H-imidazol-2-ylmethylamino)phenyl]carbamate
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tert-butyl N-[3-(2-oxobutyl)phenyl]carbamate
CID 158977134
6-chloro-N-[(1-ethylpyrazol-4-yl)methyl]pyridin-2-amine
CID 102808181

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(1-ethylpyrazol-4-yl)methylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(1-ethylpyrazol-4-yl)methylamino]phenyl]carbamate (CID 107239945) is tert-butyl N-[3-[(1-ethylpyrazol-4-yl)methylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(1-ethylpyrazol-4-yl)methylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(1-ethylpyrazol-4-yl)methylamino]phenyl]carbamate is CCn1cc(CNc2cccc(NC(=O)OC(C)(C)C)c2)cn1.
What is the InChIKey of tert-butyl N-[3-[(1-ethylpyrazol-4-yl)methylamino]phenyl]carbamate?
The InChIKey is PIHOSNKUMFCJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-5-21-12-13(11-19-21)10-18-14-7-6-8-15(9-14)20-16(22)23-17(2,3)4/h6-9,11-12,18H,5,10H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[3-[(1-ethylpyrazol-4-yl)methylamino]phenyl]carbamate?
tert-butyl N-[3-[(1-ethylpyrazol-4-yl)methylamino]phenyl]carbamate has a molecular weight of 316.41 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(1-ethylpyrazol-4-yl)methylamino]phenyl]carbamate is sourced from PubChem (CID 107239945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).