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

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Related Compounds

1-[4-(aminomethyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)urea
CID 79504585
methyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate
CID 70096824
N-[4-(aminomethyl)-1H-pyrazol-5-yl]-2-methylpropane-2-sulfonamide
CID 79503158
N-(4-ethyl-1H-pyrazol-5-yl)-2-methyl-2-methylsulfonylpropanamide
CID 104620236
3-bromo-N-(4-ethyl-1H-pyrazol-5-yl)propanamide
CID 104617783
1-(4-ethyl-1H-pyrazol-5-yl)-3-(2-methoxyphenyl)urea
CID 104620572
oxalic acid;[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanamine
CID 118993591
[5-(1,1-difluoroethyl)-1H-pyrazol-4-yl]methanamine;hydrochloride
CID 155973658
4-(aminomethyl)-5-[[methyl(propan-2-yl)sulfamoyl]amino]-1H-pyrazole
CID 79504575
1-tert-butyl-3-(6-oxo-1H-pyridazin-3-yl)urea
CID 108887248
N-(4-ethyl-1H-pyrazol-5-yl)-2-methylsulfanylacetamide
CID 115680788
N-(4-ethyl-1H-pyrazol-5-yl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 112697373

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).