N-[(4-bromo-3-methylphenyl)methyl]-1-propan-2-ylpyrazol-3-amine

C14H18BrN3 — CID 114094562

IUPACN-[(4-bromo-3-methylphenyl)methyl]-1-propan-2-ylpyrazol-3-amine
SMILESCc1cc(CNc2ccn(C(C)C)n2)ccc1Br
InChIInChI=1S/C14H18BrN3/c1-10(2)18-7-6-14(17-18)16-9-12-4-5-13(15)11(3)8-12/h4-8,10H,9H2,1-3H3,(H,16,17)
InChIKeyMZYUCQCOLUTVKM-UHFFFAOYSA-N
MW308.22 g/mol
LogP4.15
Rot. Bonds4

About N-[(4-bromo-3-methylphenyl)methyl]-1-propan-2-ylpyrazol-3-amine

N-[(4-bromo-3-methylphenyl)methyl]-1-propan-2-ylpyrazol-3-amine (PubChem CID 114094562) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)methyl]-1-propan-2-ylpyrazol-3-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)methyl]-1-propan-2-ylpyrazol-3-amine
PubChem CID114094562
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC NameN-[(4-bromo-3-methylphenyl)methyl]-1-propan-2-ylpyrazol-3-amine
SMILESCc1cc(CNc2ccn(C(C)C)n2)ccc1Br
InChIInChI=1S/C14H18BrN3/c1-10(2)18-7-6-14(17-18)16-9-12-4-5-13(15)11(3)8-12/h4-8,10H,9H2,1-3H3,(H,16,17)
InChIKeyMZYUCQCOLUTVKM-UHFFFAOYSA-N
XLogP4.15
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-1-propan-2-ylpyrazol-3-amine?
The IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-1-propan-2-ylpyrazol-3-amine (CID 114094562) is N-[(4-bromo-3-methylphenyl)methyl]-1-propan-2-ylpyrazol-3-amine.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)methyl]-1-propan-2-ylpyrazol-3-amine?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)methyl]-1-propan-2-ylpyrazol-3-amine is Cc1cc(CNc2ccn(C(C)C)n2)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)methyl]-1-propan-2-ylpyrazol-3-amine?
The InChIKey is MZYUCQCOLUTVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-10(2)18-7-6-14(17-18)16-9-12-4-5-13(15)11(3)8-12/h4-8,10H,9H2,1-3H3,(H,16,17).
What are the key properties of N-[(4-bromo-3-methylphenyl)methyl]-1-propan-2-ylpyrazol-3-amine?
N-[(4-bromo-3-methylphenyl)methyl]-1-propan-2-ylpyrazol-3-amine has a molecular weight of 308.22 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-methylphenyl)methyl]-1-propan-2-ylpyrazol-3-amine is sourced from PubChem (CID 114094562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).