3-tert-butyl-1-(cyclopropylmethyl)-1-[[5-(dimethylamino)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea

C22H30F3N5O — CID 51069311

IUPAC3-tert-butyl-1-(cyclopropylmethyl)-1-[[5-(dimethylamino)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea
SMILESCN(C)c1c(CN(CC2CC2)C(=O)NC(C)(C)C)c(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C22H30F3N5O/c1-21(2,3)26-20(31)29(13-15-11-12-15)14-17-18(22(23,24)25)27-30(19(17)28(4)5)16-9-7-6-8-10-16/h6-10,15H,11-14H2,1-5H3,(H,26,31)
InChIKeyBFUKDHFLIZJBTL-UHFFFAOYSA-N
MW437.51 g/mol
LogP4.68
Rot. Bonds6

About 3-tert-butyl-1-(cyclopropylmethyl)-1-[[5-(dimethylamino)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea

3-tert-butyl-1-(cyclopropylmethyl)-1-[[5-(dimethylamino)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea (PubChem CID 51069311) has the molecular formula C22H30F3N5O and a molecular weight of 437.51 g/mol. Its IUPAC name is 3-tert-butyl-1-(cyclopropylmethyl)-1-[[5-(dimethylamino)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea.

Molecular Properties

Compound Name3-tert-butyl-1-(cyclopropylmethyl)-1-[[5-(dimethylamino)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea
PubChem CID51069311
Molecular FormulaC22H30F3N5O
Molecular Weight437.51 g/mol
Exact Mass437.24
IUPAC Name3-tert-butyl-1-(cyclopropylmethyl)-1-[[5-(dimethylamino)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea
SMILESCN(C)c1c(CN(CC2CC2)C(=O)NC(C)(C)C)c(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C22H30F3N5O/c1-21(2,3)26-20(31)29(13-15-11-12-15)14-17-18(22(23,24)25)27-30(19(17)28(4)5)16-9-7-6-8-10-16/h6-10,15H,11-14H2,1-5H3,(H,26,31)
InChIKeyBFUKDHFLIZJBTL-UHFFFAOYSA-N
XLogP4.68
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(cyclopropylmethyl)-1-[[5-(dimethylamino)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea?
The IUPAC name of 3-tert-butyl-1-(cyclopropylmethyl)-1-[[5-(dimethylamino)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea (CID 51069311) is 3-tert-butyl-1-(cyclopropylmethyl)-1-[[5-(dimethylamino)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea.
What is the SMILES notation for 3-tert-butyl-1-(cyclopropylmethyl)-1-[[5-(dimethylamino)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea?
The canonical SMILES for 3-tert-butyl-1-(cyclopropylmethyl)-1-[[5-(dimethylamino)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea is CN(C)c1c(CN(CC2CC2)C(=O)NC(C)(C)C)c(C(F)(F)F)nn1-c1ccccc1.
What is the InChIKey of 3-tert-butyl-1-(cyclopropylmethyl)-1-[[5-(dimethylamino)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea?
The InChIKey is BFUKDHFLIZJBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N5O/c1-21(2,3)26-20(31)29(13-15-11-12-15)14-17-18(22(23,24)25)27-30(19(17)28(4)5)16-9-7-6-8-10-16/h6-10,15H,11-14H2,1-5H3,(H,26,31).
What are the key properties of 3-tert-butyl-1-(cyclopropylmethyl)-1-[[5-(dimethylamino)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea?
3-tert-butyl-1-(cyclopropylmethyl)-1-[[5-(dimethylamino)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea has a molecular weight of 437.51 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(cyclopropylmethyl)-1-[[5-(dimethylamino)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea is sourced from PubChem (CID 51069311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).