3-tert-butyl-1-[3-[(methylideneamino)methyl]phenyl]pyrazol-5-amine

C15H20N4 — CID 148697768

IUPAC3-tert-butyl-1-[3-[(methylideneamino)methyl]phenyl]pyrazol-5-amine
SMILESC=NCc1cccc(-n2nc(C(C)(C)C)cc2N)c1
InChIInChI=1S/C15H20N4/c1-15(2,3)13-9-14(16)19(18-13)12-7-5-6-11(8-12)10-17-4/h5-9H,4,10,16H2,1-3H3
InChIKeyNUTMMZZIMXPRKK-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.95
Rot. Bonds3

About 3-tert-butyl-1-[3-[(methylideneamino)methyl]phenyl]pyrazol-5-amine

3-tert-butyl-1-[3-[(methylideneamino)methyl]phenyl]pyrazol-5-amine (PubChem CID 148697768) has the molecular formula C15H20N4 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-tert-butyl-1-[3-[(methylideneamino)methyl]phenyl]pyrazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-1-[3-[(methylideneamino)methyl]phenyl]pyrazol-5-amine
PubChem CID148697768
Molecular FormulaC15H20N4
Molecular Weight256.35 g/mol
Exact Mass256.17
IUPAC Name3-tert-butyl-1-[3-[(methylideneamino)methyl]phenyl]pyrazol-5-amine
SMILESC=NCc1cccc(-n2nc(C(C)(C)C)cc2N)c1
InChIInChI=1S/C15H20N4/c1-15(2,3)13-9-14(16)19(18-13)12-7-5-6-11(8-12)10-17-4/h5-9H,4,10,16H2,1-3H3
InChIKeyNUTMMZZIMXPRKK-UHFFFAOYSA-N
XLogP2.95
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[3-[(methylideneamino)methyl]phenyl]pyrazol-5-amine?
The IUPAC name of 3-tert-butyl-1-[3-[(methylideneamino)methyl]phenyl]pyrazol-5-amine (CID 148697768) is 3-tert-butyl-1-[3-[(methylideneamino)methyl]phenyl]pyrazol-5-amine.
What is the SMILES notation for 3-tert-butyl-1-[3-[(methylideneamino)methyl]phenyl]pyrazol-5-amine?
The canonical SMILES for 3-tert-butyl-1-[3-[(methylideneamino)methyl]phenyl]pyrazol-5-amine is C=NCc1cccc(-n2nc(C(C)(C)C)cc2N)c1.
What is the InChIKey of 3-tert-butyl-1-[3-[(methylideneamino)methyl]phenyl]pyrazol-5-amine?
The InChIKey is NUTMMZZIMXPRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4/c1-15(2,3)13-9-14(16)19(18-13)12-7-5-6-11(8-12)10-17-4/h5-9H,4,10,16H2,1-3H3.
What are the key properties of 3-tert-butyl-1-[3-[(methylideneamino)methyl]phenyl]pyrazol-5-amine?
3-tert-butyl-1-[3-[(methylideneamino)methyl]phenyl]pyrazol-5-amine has a molecular weight of 256.35 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[3-[(methylideneamino)methyl]phenyl]pyrazol-5-amine is sourced from PubChem (CID 148697768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).