1-[4-(aminomethyl)-1H-pyrazol-5-yl]-3-tert-butylurea

C9H17N5O — CID 79503933

IUPAC1-[4-(aminomethyl)-1H-pyrazol-5-yl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)Nc1[nH]ncc1CN
InChIInChI=1S/C9H17N5O/c1-9(2,3)13-8(15)12-7-6(4-10)5-11-14-7/h5H,4,10H2,1-3H3,(H3,11,12,13,14,15)
InChIKeyZEGDOCIJGFGINB-UHFFFAOYSA-N
MW211.27 g/mol
LogP0.79
Rot. Bonds2

About 1-[4-(aminomethyl)-1H-pyrazol-5-yl]-3-tert-butylurea

1-[4-(aminomethyl)-1H-pyrazol-5-yl]-3-tert-butylurea (PubChem CID 79503933) has the molecular formula C9H17N5O and a molecular weight of 211.27 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-1H-pyrazol-5-yl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[4-(aminomethyl)-1H-pyrazol-5-yl]-3-tert-butylurea
PubChem CID79503933
Molecular FormulaC9H17N5O
Molecular Weight211.27 g/mol
Exact Mass211.14
IUPAC Name1-[4-(aminomethyl)-1H-pyrazol-5-yl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)Nc1[nH]ncc1CN
InChIInChI=1S/C9H17N5O/c1-9(2,3)13-8(15)12-7-6(4-10)5-11-14-7/h5H,4,10H2,1-3H3,(H3,11,12,13,14,15)
InChIKeyZEGDOCIJGFGINB-UHFFFAOYSA-N
XLogP0.79
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 1-[4-(aminomethyl)-1H-pyrazol-5-yl]-3-tert-butylurea 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 1-[4-(aminomethyl)-1H-pyrazol-5-yl]-3-tert-butylurea?
The IUPAC name of 1-[4-(aminomethyl)-1H-pyrazol-5-yl]-3-tert-butylurea (CID 79503933) is 1-[4-(aminomethyl)-1H-pyrazol-5-yl]-3-tert-butylurea.
What is the SMILES notation for 1-[4-(aminomethyl)-1H-pyrazol-5-yl]-3-tert-butylurea?
The canonical SMILES for 1-[4-(aminomethyl)-1H-pyrazol-5-yl]-3-tert-butylurea is CC(C)(C)NC(=O)Nc1[nH]ncc1CN.
What is the InChIKey of 1-[4-(aminomethyl)-1H-pyrazol-5-yl]-3-tert-butylurea?
The InChIKey is ZEGDOCIJGFGINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O/c1-9(2,3)13-8(15)12-7-6(4-10)5-11-14-7/h5H,4,10H2,1-3H3,(H3,11,12,13,14,15).
What are the key properties of 1-[4-(aminomethyl)-1H-pyrazol-5-yl]-3-tert-butylurea?
1-[4-(aminomethyl)-1H-pyrazol-5-yl]-3-tert-butylurea has a molecular weight of 211.27 g/mol, XLogP of 0.79, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-1H-pyrazol-5-yl]-3-tert-butylurea is sourced from PubChem (CID 79503933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).