2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]propanamide

C19H28ClF3N4O2 — CID 91957548

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]propanamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)NCC1(CN2CCCC2)CCOCC1
InChIInChI=1S/C19H28ClF3N4O2/c1-13-15(20)16(19(21,22)23)25-27(13)14(2)17(28)24-11-18(5-9-29-10-6-18)12-26-7-3-4-8-26/h14H,3-12H2,1-2H3,(H,24,28)
InChIKeyVBZJJOWQFCAXHR-UHFFFAOYSA-N
MW436.91 g/mol
LogP3.43
Rot. Bonds6

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]propanamide

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]propanamide (PubChem CID 91957548) has the molecular formula C19H28ClF3N4O2 and a molecular weight of 436.91 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]propanamide.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]propanamide
PubChem CID91957548
Molecular FormulaC19H28ClF3N4O2
Molecular Weight436.91 g/mol
Exact Mass436.19
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]propanamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)NCC1(CN2CCCC2)CCOCC1
InChIInChI=1S/C19H28ClF3N4O2/c1-13-15(20)16(19(21,22)23)25-27(13)14(2)17(28)24-11-18(5-9-29-10-6-18)12-26-7-3-4-8-26/h14H,3-12H2,1-2H3,(H,24,28)
InChIKeyVBZJJOWQFCAXHR-UHFFFAOYSA-N
XLogP3.43
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.91
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]propanamide?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]propanamide (CID 91957548) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]propanamide.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]propanamide?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]propanamide is Cc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)NCC1(CN2CCCC2)CCOCC1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]propanamide?
The InChIKey is VBZJJOWQFCAXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClF3N4O2/c1-13-15(20)16(19(21,22)23)25-27(13)14(2)17(28)24-11-18(5-9-29-10-6-18)12-26-7-3-4-8-26/h14H,3-12H2,1-2H3,(H,24,28).
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]propanamide?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]propanamide has a molecular weight of 436.91 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]propanamide is sourced from PubChem (CID 91957548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).