N'-[1-(3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]propane-1,3-diamine

C16H24N4 — CID 117210731

IUPACN'-[1-(3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]propane-1,3-diamine
SMILESCc1cccc(-n2ncc(NCCCN)c2C(C)C)c1
InChIInChI=1S/C16H24N4/c1-12(2)16-15(18-9-5-8-17)11-19-20(16)14-7-4-6-13(3)10-14/h4,6-7,10-12,18H,5,8-9,17H2,1-3H3
InChIKeyYEJMFQKNUOPNEQ-UHFFFAOYSA-N
MW272.40 g/mol
LogP3.06
Rot. Bonds6

About N'-[1-(3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]propane-1,3-diamine

N'-[1-(3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]propane-1,3-diamine (PubChem CID 117210731) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is N'-[1-(3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[1-(3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]propane-1,3-diamine
PubChem CID117210731
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC NameN'-[1-(3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]propane-1,3-diamine
SMILESCc1cccc(-n2ncc(NCCCN)c2C(C)C)c1
InChIInChI=1S/C16H24N4/c1-12(2)16-15(18-9-5-8-17)11-19-20(16)14-7-4-6-13(3)10-14/h4,6-7,10-12,18H,5,8-9,17H2,1-3H3
InChIKeyYEJMFQKNUOPNEQ-UHFFFAOYSA-N
XLogP3.06
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-(3-methylphenyl)-5-phenylpyrazol-4-yl]ethane-1,2-diamine
CID 117210689
N'-[5-ethyl-1-(3-methoxyphenyl)pyrazol-4-yl]propane-1,3-diamine
CID 117210740
3-[5-bromo-1-(3-methylphenyl)pyrazol-4-yl]propan-1-amine
CID 115053250
1-[1-(3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]piperidin-4-amine
CID 117210699
N'-[5-cyclobutyl-1-(3-methoxyphenyl)pyrazol-4-yl]propane-1,3-diamine
CID 117210662
N'-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethyl]propane-1,3-diamine
CID 143576918
3-[4-(3-aminopropylamino)-5-cyclohexylpyrazol-1-yl]phenol
CID 117210688
1-[5-methyl-1-(3-methylphenyl)pyrazol-4-yl]ethanamine
CID 43209034
N'-(5-cyclopropyl-1-phenylpyrazol-4-yl)propane-1,3-diamine
CID 117210426
1-[5-(difluoromethyl)-1-(3-methylphenyl)pyrazol-4-yl]-N-methylmethanamine
CID 66440074
[1-(3-methylphenyl)-5-propan-2-ylpyrazol-3-yl]methanamine
CID 82081655
N'-[1-(3-chlorophenyl)-5-phenylpyrazol-4-yl]ethane-1,2-diamine
CID 117210691

Frequently Asked Questions

What is the IUPAC name of N'-[1-(3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]propane-1,3-diamine?
The IUPAC name of N'-[1-(3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]propane-1,3-diamine (CID 117210731) is N'-[1-(3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[1-(3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]propane-1,3-diamine?
The canonical SMILES for N'-[1-(3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]propane-1,3-diamine is Cc1cccc(-n2ncc(NCCCN)c2C(C)C)c1.
What is the InChIKey of N'-[1-(3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]propane-1,3-diamine?
The InChIKey is YEJMFQKNUOPNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-12(2)16-15(18-9-5-8-17)11-19-20(16)14-7-4-6-13(3)10-14/h4,6-7,10-12,18H,5,8-9,17H2,1-3H3.
What are the key properties of N'-[1-(3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]propane-1,3-diamine?
N'-[1-(3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]propane-1,3-diamine has a molecular weight of 272.40 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]propane-1,3-diamine is sourced from PubChem (CID 117210731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).