3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(2,2-diethyl-3-methoxycyclobutyl)-1-methylurea

C19H29F3N4O2 — CID 166343445

IUPAC3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(2,2-diethyl-3-methoxycyclobutyl)-1-methylurea
SMILESCCC1(CC)C(OC)CC1N(C)C(=O)Nc1cnn(CC(F)(F)F)c1C1CC1
InChIInChI=1S/C19H29F3N4O2/c1-5-18(6-2)14(9-15(18)28-4)25(3)17(27)24-13-10-23-26(11-19(20,21)22)16(13)12-7-8-12/h10,12,14-15H,5-9,11H2,1-4H3,(H,24,27)
InChIKeyJBGMTLMJXNZQQL-UHFFFAOYSA-N
MW402.46 g/mol
LogP4.38
Rot. Bonds7

About 3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(2,2-diethyl-3-methoxycyclobutyl)-1-methylurea

3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(2,2-diethyl-3-methoxycyclobutyl)-1-methylurea (PubChem CID 166343445) has the molecular formula C19H29F3N4O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(2,2-diethyl-3-methoxycyclobutyl)-1-methylurea.

Molecular Properties

Compound Name3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(2,2-diethyl-3-methoxycyclobutyl)-1-methylurea
PubChem CID166343445
Molecular FormulaC19H29F3N4O2
Molecular Weight402.46 g/mol
Exact Mass402.22
IUPAC Name3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(2,2-diethyl-3-methoxycyclobutyl)-1-methylurea
SMILESCCC1(CC)C(OC)CC1N(C)C(=O)Nc1cnn(CC(F)(F)F)c1C1CC1
InChIInChI=1S/C19H29F3N4O2/c1-5-18(6-2)14(9-15(18)28-4)25(3)17(27)24-13-10-23-26(11-19(20,21)22)16(13)12-7-8-12/h10,12,14-15H,5-9,11H2,1-4H3,(H,24,27)
InChIKeyJBGMTLMJXNZQQL-UHFFFAOYSA-N
XLogP4.38
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(2,2-diethyl-3-methoxycyclobutyl)-1-methylurea?
The IUPAC name of 3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(2,2-diethyl-3-methoxycyclobutyl)-1-methylurea (CID 166343445) is 3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(2,2-diethyl-3-methoxycyclobutyl)-1-methylurea.
What is the SMILES notation for 3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(2,2-diethyl-3-methoxycyclobutyl)-1-methylurea?
The canonical SMILES for 3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(2,2-diethyl-3-methoxycyclobutyl)-1-methylurea is CCC1(CC)C(OC)CC1N(C)C(=O)Nc1cnn(CC(F)(F)F)c1C1CC1.
What is the InChIKey of 3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(2,2-diethyl-3-methoxycyclobutyl)-1-methylurea?
The InChIKey is JBGMTLMJXNZQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O2/c1-5-18(6-2)14(9-15(18)28-4)25(3)17(27)24-13-10-23-26(11-19(20,21)22)16(13)12-7-8-12/h10,12,14-15H,5-9,11H2,1-4H3,(H,24,27).
What are the key properties of 3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(2,2-diethyl-3-methoxycyclobutyl)-1-methylurea?
3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(2,2-diethyl-3-methoxycyclobutyl)-1-methylurea has a molecular weight of 402.46 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(2,2-diethyl-3-methoxycyclobutyl)-1-methylurea is sourced from PubChem (CID 166343445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).