1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylbutyl)-5-propan-2-yl-N-propylpyrazol-3-amine;4-propylmorpholine

C29H48F2N4O — CID 176922322

IUPAC1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylbutyl)-5-propan-2-yl-N-propylpyrazol-3-amine;4-propylmorpholine
SMILESCCCN(CCC(C)C)c1cc(C(C)C)n(-c2ccc(C(C)(F)F)cc2)n1.CCCN1CCOCC1
InChIInChI=1S/C22H33F2N3.C7H15NO/c1-7-13-26(14-12-16(2)3)21-15-20(17(4)5)27(25-21)19-10-8-18(9-11-19)22(6,23)24;1-2-3-8-4-6-9-7-5-8/h8-11,15-17H,7,12-14H2,1-6H3;2-7H2,1H3
InChIKeyQQRFVVRFDWDIMI-UHFFFAOYSA-N
MW506.73 g/mol
LogP7.10
Rot. Bonds11

About 1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylbutyl)-5-propan-2-yl-N-propylpyrazol-3-amine;4-propylmorpholine

1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylbutyl)-5-propan-2-yl-N-propylpyrazol-3-amine;4-propylmorpholine (PubChem CID 176922322) has the molecular formula C29H48F2N4O and a molecular weight of 506.73 g/mol. Its IUPAC name is 1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylbutyl)-5-propan-2-yl-N-propylpyrazol-3-amine;4-propylmorpholine.

Molecular Properties

Compound Name1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylbutyl)-5-propan-2-yl-N-propylpyrazol-3-amine;4-propylmorpholine
PubChem CID176922322
Molecular FormulaC29H48F2N4O
Molecular Weight506.73 g/mol
Exact Mass506.38
IUPAC Name1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylbutyl)-5-propan-2-yl-N-propylpyrazol-3-amine;4-propylmorpholine
SMILESCCCN(CCC(C)C)c1cc(C(C)C)n(-c2ccc(C(C)(F)F)cc2)n1.CCCN1CCOCC1
InChIInChI=1S/C22H33F2N3.C7H15NO/c1-7-13-26(14-12-16(2)3)21-15-20(17(4)5)27(25-21)19-10-8-18(9-11-19)22(6,23)24;1-2-3-8-4-6-9-7-5-8/h8-11,15-17H,7,12-14H2,1-6H3;2-7H2,1H3
InChIKeyQQRFVVRFDWDIMI-UHFFFAOYSA-N
XLogP7.10
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.73
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylphenyl)-5-[(4-morpholinylmethylene)amino]-1H-pyrazole-4-carbonitrile
CID 9587674
1-(4-fluorophenyl)-3-(4-morpholinylmethyl)-4-phenyl-1H-pyrazol-5-amine
CID 2336530
4-[4-(3,5-dimethyl-1H-pyrazol-1-yl)-2,3,5,6-tetrafluorobenzyl]morpholine
CID 664813
3-(Morpholin-4-ylmethyl)-1,4-diphenylpyrazol-5-amine
CID 2322230
2-(2-dimethylaminoethyloxy)-5-methyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 44133774
4-(2,7-Dimethyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl)morpholine
CID 2322845
1-(2,4-dimethylphenyl)-3-(4-morpholinylmethyl)-4-phenyl-1H-pyrazol-5-amine
CID 2391334
4-(1,5-Diphenylpyrazol-3-yl)morpholine
CID 12913210
1-[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]-3-[3-(Morpholin-4-Yl)propyl]urea
CID 71305041
4-(1,3-Diphenylpyrazol-5-yl)morpholine
CID 11522366
1-(4-Methylphenyl)-5-(4-morpholinylmethylideneamino)-4-pyrazolecarbonitrile
CID 918470
4-[2,3,5,6-tetrafluoro-4-(3-methyl-5-phenyl-1H-pyrazol-1-yl)benzyl]morpholine
CID 1212265

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylbutyl)-5-propan-2-yl-N-propylpyrazol-3-amine;4-propylmorpholine?
The IUPAC name of 1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylbutyl)-5-propan-2-yl-N-propylpyrazol-3-amine;4-propylmorpholine (CID 176922322) is 1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylbutyl)-5-propan-2-yl-N-propylpyrazol-3-amine;4-propylmorpholine.
What is the SMILES notation for 1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylbutyl)-5-propan-2-yl-N-propylpyrazol-3-amine;4-propylmorpholine?
The canonical SMILES for 1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylbutyl)-5-propan-2-yl-N-propylpyrazol-3-amine;4-propylmorpholine is CCCN(CCC(C)C)c1cc(C(C)C)n(-c2ccc(C(C)(F)F)cc2)n1.CCCN1CCOCC1.
What is the InChIKey of 1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylbutyl)-5-propan-2-yl-N-propylpyrazol-3-amine;4-propylmorpholine?
The InChIKey is QQRFVVRFDWDIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F2N3.C7H15NO/c1-7-13-26(14-12-16(2)3)21-15-20(17(4)5)27(25-21)19-10-8-18(9-11-19)22(6,23)24;1-2-3-8-4-6-9-7-5-8/h8-11,15-17H,7,12-14H2,1-6H3;2-7H2,1H3.
What are the key properties of 1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylbutyl)-5-propan-2-yl-N-propylpyrazol-3-amine;4-propylmorpholine?
1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylbutyl)-5-propan-2-yl-N-propylpyrazol-3-amine;4-propylmorpholine has a molecular weight of 506.73 g/mol, XLogP of 7.10, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylbutyl)-5-propan-2-yl-N-propylpyrazol-3-amine;4-propylmorpholine is sourced from PubChem (CID 176922322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).