tert-butyl N-[(1S)-1-[3-(1-methylpyrazol-4-yl)imidazol-4-yl]ethyl]carbamate

C14H21N5O2 — CID 114986211

IUPACtert-butyl N-[(1S)-1-[3-(1-methylpyrazol-4-yl)imidazol-4-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1cncn1-c1cnn(C)c1
InChIInChI=1S/C14H21N5O2/c1-10(17-13(20)21-14(2,3)4)12-7-15-9-19(12)11-6-16-18(5)8-11/h6-10H,1-5H3,(H,17,20)/t10-/m0/s1
InChIKeyUKRCCWZYGRMLDV-JTQLQIEISA-N
MW291.36 g/mol
LogP2.19
Rot. Bonds3

About tert-butyl N-[(1S)-1-[3-(1-methylpyrazol-4-yl)imidazol-4-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-[3-(1-methylpyrazol-4-yl)imidazol-4-yl]ethyl]carbamate (PubChem CID 114986211) has the molecular formula C14H21N5O2 and a molecular weight of 291.36 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[3-(1-methylpyrazol-4-yl)imidazol-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[3-(1-methylpyrazol-4-yl)imidazol-4-yl]ethyl]carbamate
PubChem CID114986211
Molecular FormulaC14H21N5O2
Molecular Weight291.36 g/mol
Exact Mass291.17
IUPAC Nametert-butyl N-[(1S)-1-[3-(1-methylpyrazol-4-yl)imidazol-4-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1cncn1-c1cnn(C)c1
InChIInChI=1S/C14H21N5O2/c1-10(17-13(20)21-14(2,3)4)12-7-15-9-19(12)11-6-16-18(5)8-11/h6-10H,1-5H3,(H,17,20)/t10-/m0/s1
InChIKeyUKRCCWZYGRMLDV-JTQLQIEISA-N
XLogP2.19
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(1S)-1-(3-methylimidazol-4-yl)ethyl]carbamate
CID 114986188
tert-butyl N-[(1R)-1-[3-(2,2-dimethylpropyl)imidazol-4-yl]ethyl]carbamate
CID 114986245
tert-butyl N-[(1R)-1-(3-cyclopropylimidazol-4-yl)ethyl]carbamate
CID 114986138
tert-butyl N-[1-[3-(3-methylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114702803
tert-butyl N-[(1R)-1-[3-(3-methylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114986113
tert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate
CID 114986134
tert-butyl N-[1-[3-(1-ethylcyclobutyl)imidazol-4-yl]ethyl]carbamate
CID 114707423
methyl 3-[5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate
CID 114986247
tert-butyl N-[(1R)-1-(3-butylimidazol-4-yl)ethyl]carbamate
CID 114986110
tert-butyl N-[(1R)-1-[3-(1-cyclopropylethyl)imidazol-4-yl]ethyl]carbamate
CID 114986210
tert-butyl N-[(1R)-1-(3-cyclopentylimidazol-4-yl)ethyl]carbamate
CID 114986145
tert-butyl N-[1-[3-(3-aminopropyl)imidazol-4-yl]ethyl]carbamate
CID 114704397

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[3-(1-methylpyrazol-4-yl)imidazol-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[3-(1-methylpyrazol-4-yl)imidazol-4-yl]ethyl]carbamate (CID 114986211) is tert-butyl N-[(1S)-1-[3-(1-methylpyrazol-4-yl)imidazol-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[3-(1-methylpyrazol-4-yl)imidazol-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[3-(1-methylpyrazol-4-yl)imidazol-4-yl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1cncn1-c1cnn(C)c1.
What is the InChIKey of tert-butyl N-[(1S)-1-[3-(1-methylpyrazol-4-yl)imidazol-4-yl]ethyl]carbamate?
The InChIKey is UKRCCWZYGRMLDV-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21N5O2/c1-10(17-13(20)21-14(2,3)4)12-7-15-9-19(12)11-6-16-18(5)8-11/h6-10H,1-5H3,(H,17,20)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[3-(1-methylpyrazol-4-yl)imidazol-4-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[3-(1-methylpyrazol-4-yl)imidazol-4-yl]ethyl]carbamate has a molecular weight of 291.36 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[3-(1-methylpyrazol-4-yl)imidazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 114986211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).