tert-butyl N-[(3S)-3-[(1-pyridin-4-ylpyrazol-4-yl)amino]butyl]carbamate

C17H25N5O2 — CID 164638616

IUPACtert-butyl N-[(3S)-3-[(1-pyridin-4-ylpyrazol-4-yl)amino]butyl]carbamate
SMILESC[C@@H](CCNC(=O)OC(C)(C)C)Nc1cnn(-c2ccncc2)c1
InChIInChI=1S/C17H25N5O2/c1-13(5-10-19-16(23)24-17(2,3)4)21-14-11-20-22(12-14)15-6-8-18-9-7-15/h6-9,11-13,21H,5,10H2,1-4H3,(H,19,23)/t13-/m0/s1
InChIKeySHVUSLPRBWUIFD-ZDUSSCGKSA-N
MW331.42 g/mol
LogP2.98
Rot. Bonds6

About tert-butyl N-[(3S)-3-[(1-pyridin-4-ylpyrazol-4-yl)amino]butyl]carbamate

tert-butyl N-[(3S)-3-[(1-pyridin-4-ylpyrazol-4-yl)amino]butyl]carbamate (PubChem CID 164638616) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-[(1-pyridin-4-ylpyrazol-4-yl)amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-3-[(1-pyridin-4-ylpyrazol-4-yl)amino]butyl]carbamate
PubChem CID164638616
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Nametert-butyl N-[(3S)-3-[(1-pyridin-4-ylpyrazol-4-yl)amino]butyl]carbamate
SMILESC[C@@H](CCNC(=O)OC(C)(C)C)Nc1cnn(-c2ccncc2)c1
InChIInChI=1S/C17H25N5O2/c1-13(5-10-19-16(23)24-17(2,3)4)21-14-11-20-22(12-14)15-6-8-18-9-7-15/h6-9,11-13,21H,5,10H2,1-4H3,(H,19,23)/t13-/m0/s1
InChIKeySHVUSLPRBWUIFD-ZDUSSCGKSA-N
XLogP2.98
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(3S)-3-[(1-pyridin-4-ylpyrazol-4-yl)amino]butyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-3-[(1-pyridin-4-ylpyrazol-4-yl)amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-3-[(1-pyridin-4-ylpyrazol-4-yl)amino]butyl]carbamate (CID 164638616) is tert-butyl N-[(3S)-3-[(1-pyridin-4-ylpyrazol-4-yl)amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-3-[(1-pyridin-4-ylpyrazol-4-yl)amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-3-[(1-pyridin-4-ylpyrazol-4-yl)amino]butyl]carbamate is C[C@@H](CCNC(=O)OC(C)(C)C)Nc1cnn(-c2ccncc2)c1.
What is the InChIKey of tert-butyl N-[(3S)-3-[(1-pyridin-4-ylpyrazol-4-yl)amino]butyl]carbamate?
The InChIKey is SHVUSLPRBWUIFD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-13(5-10-19-16(23)24-17(2,3)4)21-14-11-20-22(12-14)15-6-8-18-9-7-15/h6-9,11-13,21H,5,10H2,1-4H3,(H,19,23)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-3-[(1-pyridin-4-ylpyrazol-4-yl)amino]butyl]carbamate?
tert-butyl N-[(3S)-3-[(1-pyridin-4-ylpyrazol-4-yl)amino]butyl]carbamate has a molecular weight of 331.42 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-3-[(1-pyridin-4-ylpyrazol-4-yl)amino]butyl]carbamate is sourced from PubChem (CID 164638616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).