2-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-propan-2-ylguanidine

C9H17N5 — CID 62363317

IUPAC2-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-propan-2-ylguanidine
SMILESCc1[nH]ncc1C/N=C(\N)NC(C)C
InChIInChI=1S/C9H17N5/c1-6(2)13-9(10)11-4-8-5-12-14-7(8)3/h5-6H,4H2,1-3H3,(H,12,14)(H3,10,11,13)
InChIKeyDAESQSFORFSFEM-UHFFFAOYSA-N
MW195.27 g/mol
LogP0.53
Rot. Bonds3

About 2-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-propan-2-ylguanidine

2-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-propan-2-ylguanidine (PubChem CID 62363317) has the molecular formula C9H17N5 and a molecular weight of 195.27 g/mol. Its IUPAC name is 2-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-propan-2-ylguanidine
PubChem CID62363317
Molecular FormulaC9H17N5
Molecular Weight195.27 g/mol
Exact Mass195.15
IUPAC Name2-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-propan-2-ylguanidine
SMILESCc1[nH]ncc1C/N=C(\N)NC(C)C
InChIInChI=1S/C9H17N5/c1-6(2)13-9(10)11-4-8-5-12-14-7(8)3/h5-6H,4H2,1-3H3,(H,12,14)(H3,10,11,13)
InChIKeyDAESQSFORFSFEM-UHFFFAOYSA-N
XLogP0.53
TPSA79.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-propan-2-ylguanidine?
The IUPAC name of 2-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-propan-2-ylguanidine (CID 62363317) is 2-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-propan-2-ylguanidine.
What is the SMILES notation for 2-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-propan-2-ylguanidine?
The canonical SMILES for 2-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-propan-2-ylguanidine is Cc1[nH]ncc1C/N=C(\N)NC(C)C.
What is the InChIKey of 2-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-propan-2-ylguanidine?
The InChIKey is DAESQSFORFSFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5/c1-6(2)13-9(10)11-4-8-5-12-14-7(8)3/h5-6H,4H2,1-3H3,(H,12,14)(H3,10,11,13).
What are the key properties of 2-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-propan-2-ylguanidine?
2-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-propan-2-ylguanidine has a molecular weight of 195.27 g/mol, XLogP of 0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-propan-2-ylguanidine is sourced from PubChem (CID 62363317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).