N-but-3-enyl-5-methyl-N-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-amine

C18H22F3N3O — CID 176922421

IUPACN-but-3-enyl-5-methyl-N-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-amine
SMILESC=CCCN(CCC)c1cc(C)n(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C18H22F3N3O/c1-4-6-12-23(11-5-2)17-13-14(3)24(22-17)15-7-9-16(10-8-15)25-18(19,20)21/h4,7-10,13H,1,5-6,11-12H2,2-3H3
InChIKeyWHCFKXAULVRSAX-UHFFFAOYSA-N
MW353.39 g/mol
LogP4.87
Rot. Bonds8

About N-but-3-enyl-5-methyl-N-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-amine

N-but-3-enyl-5-methyl-N-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-amine (PubChem CID 176922421) has the molecular formula C18H22F3N3O and a molecular weight of 353.39 g/mol. Its IUPAC name is N-but-3-enyl-5-methyl-N-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-amine.

Molecular Properties

Compound NameN-but-3-enyl-5-methyl-N-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-amine
PubChem CID176922421
Molecular FormulaC18H22F3N3O
Molecular Weight353.39 g/mol
Exact Mass353.17
IUPAC NameN-but-3-enyl-5-methyl-N-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-amine
SMILESC=CCCN(CCC)c1cc(C)n(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C18H22F3N3O/c1-4-6-12-23(11-5-2)17-13-14(3)24(22-17)15-7-9-16(10-8-15)25-18(19,20)21/h4,7-10,13H,1,5-6,11-12H2,2-3H3
InChIKeyWHCFKXAULVRSAX-UHFFFAOYSA-N
XLogP4.87
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 176921345
CID 176921345
3-[3-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]propanal
CID 86639938
tert-butyl acetate;1-[4-[difluoro(phosphanyl)methyl]phenyl]-5-methyl-N-(3-methylpentyl)-N-propylpyrazol-3-amine
CID 176922074
2-[2-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]ethynyl]pyrimidine
CID 137371066
2,6-dimethyl-1-(4-methylhex-1-en-2-yl)-4-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]piperazine
CID 176921871
2-[6-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]nonyl]pyridine
CID 176921168
N-ethyl-1-[4-(trifluoromethoxy)phenyl]pent-4-en-1-amine
CID 104987768
N,N-dipropyl-4-(trifluoromethoxy)benzenesulfonamide
CID 17154292
N-ethyl-4,6-dimethyl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
CID 4111851
2-[5-(diethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde
CID 163216367
5-methyl-1-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-3-amine
CID 114281023
3,4-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole
CID 176921516

Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-5-methyl-N-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-amine?
The IUPAC name of N-but-3-enyl-5-methyl-N-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-amine (CID 176922421) is N-but-3-enyl-5-methyl-N-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-amine.
What is the SMILES notation for N-but-3-enyl-5-methyl-N-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-amine?
The canonical SMILES for N-but-3-enyl-5-methyl-N-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-amine is C=CCCN(CCC)c1cc(C)n(-c2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of N-but-3-enyl-5-methyl-N-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-amine?
The InChIKey is WHCFKXAULVRSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O/c1-4-6-12-23(11-5-2)17-13-14(3)24(22-17)15-7-9-16(10-8-15)25-18(19,20)21/h4,7-10,13H,1,5-6,11-12H2,2-3H3.
What are the key properties of N-but-3-enyl-5-methyl-N-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-amine?
N-but-3-enyl-5-methyl-N-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-amine has a molecular weight of 353.39 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-5-methyl-N-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-amine is sourced from PubChem (CID 176922421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).