N-tert-butylhexan-3-amine;4-[4-[(3Z,5Z)-4,5-dimethylhepta-1,3,5-trien-2-yl]-2-fluoro-5-methylphenyl]-1H-pyrazole

C29H44FN3 — CID 153348454

IUPACN-tert-butylhexan-3-amine;4-[4-[(3Z,5Z)-4,5-dimethylhepta-1,3,5-trien-2-yl]-2-fluoro-5-methylphenyl]-1H-pyrazole
SMILESC=C(/C=C(C)\C(C)=C/C)c1cc(F)c(-c2cn[nH]c2)cc1C.CCCC(CC)NC(C)(C)C
InChIInChI=1S/C19H21FN2.C10H23N/c1-6-12(2)13(3)7-14(4)17-9-19(20)18(8-15(17)5)16-10-21-22-11-16;1-6-8-9(7-2)11-10(3,4)5/h6-11H,4H2,1-3,5H3,(H,21,22);9,11H,6-8H2,1-5H3/b12-6-,13-7-;
InChIKeyJQKSHFDMMQTNFD-WNOSOJFSSA-N
MW453.69 g/mol
LogP8.40
Rot. Bonds8

About N-tert-butylhexan-3-amine;4-[4-[(3Z,5Z)-4,5-dimethylhepta-1,3,5-trien-2-yl]-2-fluoro-5-methylphenyl]-1H-pyrazole

N-tert-butylhexan-3-amine;4-[4-[(3Z,5Z)-4,5-dimethylhepta-1,3,5-trien-2-yl]-2-fluoro-5-methylphenyl]-1H-pyrazole (PubChem CID 153348454) has the molecular formula C29H44FN3 and a molecular weight of 453.69 g/mol. Its IUPAC name is N-tert-butylhexan-3-amine;4-[4-[(3Z,5Z)-4,5-dimethylhepta-1,3,5-trien-2-yl]-2-fluoro-5-methylphenyl]-1H-pyrazole.

Molecular Properties

Compound NameN-tert-butylhexan-3-amine;4-[4-[(3Z,5Z)-4,5-dimethylhepta-1,3,5-trien-2-yl]-2-fluoro-5-methylphenyl]-1H-pyrazole
PubChem CID153348454
Molecular FormulaC29H44FN3
Molecular Weight453.69 g/mol
Exact Mass453.35
IUPAC NameN-tert-butylhexan-3-amine;4-[4-[(3Z,5Z)-4,5-dimethylhepta-1,3,5-trien-2-yl]-2-fluoro-5-methylphenyl]-1H-pyrazole
SMILESC=C(/C=C(C)\C(C)=C/C)c1cc(F)c(-c2cn[nH]c2)cc1C.CCCC(CC)NC(C)(C)C
InChIInChI=1S/C19H21FN2.C10H23N/c1-6-12(2)13(3)7-14(4)17-9-19(20)18(8-15(17)5)16-10-21-22-11-16;1-6-8-9(7-2)11-10(3,4)5/h6-11H,4H2,1-3,5H3,(H,21,22);9,11H,6-8H2,1-5H3/b12-6-,13-7-;
InChIKeyJQKSHFDMMQTNFD-WNOSOJFSSA-N
XLogP8.40
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.69
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butylhexan-3-amine;4-[4-[(3Z,5Z)-4,5-dimethylhepta-1,3,5-trien-2-yl]-2-fluoro-5-methylphenyl]-1H-pyrazole?
The IUPAC name of N-tert-butylhexan-3-amine;4-[4-[(3Z,5Z)-4,5-dimethylhepta-1,3,5-trien-2-yl]-2-fluoro-5-methylphenyl]-1H-pyrazole (CID 153348454) is N-tert-butylhexan-3-amine;4-[4-[(3Z,5Z)-4,5-dimethylhepta-1,3,5-trien-2-yl]-2-fluoro-5-methylphenyl]-1H-pyrazole.
What is the SMILES notation for N-tert-butylhexan-3-amine;4-[4-[(3Z,5Z)-4,5-dimethylhepta-1,3,5-trien-2-yl]-2-fluoro-5-methylphenyl]-1H-pyrazole?
The canonical SMILES for N-tert-butylhexan-3-amine;4-[4-[(3Z,5Z)-4,5-dimethylhepta-1,3,5-trien-2-yl]-2-fluoro-5-methylphenyl]-1H-pyrazole is C=C(/C=C(C)\C(C)=C/C)c1cc(F)c(-c2cn[nH]c2)cc1C.CCCC(CC)NC(C)(C)C.
What is the InChIKey of N-tert-butylhexan-3-amine;4-[4-[(3Z,5Z)-4,5-dimethylhepta-1,3,5-trien-2-yl]-2-fluoro-5-methylphenyl]-1H-pyrazole?
The InChIKey is JQKSHFDMMQTNFD-WNOSOJFSSA-N. The full InChI is InChI=1S/C19H21FN2.C10H23N/c1-6-12(2)13(3)7-14(4)17-9-19(20)18(8-15(17)5)16-10-21-22-11-16;1-6-8-9(7-2)11-10(3,4)5/h6-11H,4H2,1-3,5H3,(H,21,22);9,11H,6-8H2,1-5H3/b12-6-,13-7-;.
What are the key properties of N-tert-butylhexan-3-amine;4-[4-[(3Z,5Z)-4,5-dimethylhepta-1,3,5-trien-2-yl]-2-fluoro-5-methylphenyl]-1H-pyrazole?
N-tert-butylhexan-3-amine;4-[4-[(3Z,5Z)-4,5-dimethylhepta-1,3,5-trien-2-yl]-2-fluoro-5-methylphenyl]-1H-pyrazole has a molecular weight of 453.69 g/mol, XLogP of 8.40, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylhexan-3-amine;4-[4-[(3Z,5Z)-4,5-dimethylhepta-1,3,5-trien-2-yl]-2-fluoro-5-methylphenyl]-1H-pyrazole is sourced from PubChem (CID 153348454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).