N-methyl-1-[(3R,4R)-1-prop-2-enoyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-4-carboxamide

C20H21F3N4O3 — CID 166100700

IUPACN-methyl-1-[(3R,4R)-1-prop-2-enoyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2cc(C(=O)NC)cn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H21F3N4O3/c1-3-18(28)26-10-16(27-9-14(8-25-27)19(29)24-2)17(11-26)30-12-13-4-6-15(7-5-13)20(21,22)23/h3-9,16-17H,1,10-12H2,2H3,(H,24,29)/t16-,17-/m1/s1
InChIKeyBCJSUZAPRJPEBT-IAGOWNOFSA-N
MW422.41 g/mol
LogP2.42
Rot. Bonds6

About N-methyl-1-[(3R,4R)-1-prop-2-enoyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-4-carboxamide

N-methyl-1-[(3R,4R)-1-prop-2-enoyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 166100700) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is N-methyl-1-[(3R,4R)-1-prop-2-enoyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[(3R,4R)-1-prop-2-enoyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID166100700
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC NameN-methyl-1-[(3R,4R)-1-prop-2-enoyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2cc(C(=O)NC)cn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H21F3N4O3/c1-3-18(28)26-10-16(27-9-14(8-25-27)19(29)24-2)17(11-26)30-12-13-4-6-15(7-5-13)20(21,22)23/h3-9,16-17H,1,10-12H2,2H3,(H,24,29)/t16-,17-/m1/s1
InChIKeyBCJSUZAPRJPEBT-IAGOWNOFSA-N
XLogP2.42
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(3R,4R)-1-prop-2-enoyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of N-methyl-1-[(3R,4R)-1-prop-2-enoyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-4-carboxamide (CID 166100700) is N-methyl-1-[(3R,4R)-1-prop-2-enoyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for N-methyl-1-[(3R,4R)-1-prop-2-enoyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for N-methyl-1-[(3R,4R)-1-prop-2-enoyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1C[C@@H](n2cc(C(=O)NC)cn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of N-methyl-1-[(3R,4R)-1-prop-2-enoyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is BCJSUZAPRJPEBT-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-3-18(28)26-10-16(27-9-14(8-25-27)19(29)24-2)17(11-26)30-12-13-4-6-15(7-5-13)20(21,22)23/h3-9,16-17H,1,10-12H2,2H3,(H,24,29)/t16-,17-/m1/s1.
What are the key properties of N-methyl-1-[(3R,4R)-1-prop-2-enoyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-4-carboxamide?
N-methyl-1-[(3R,4R)-1-prop-2-enoyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 422.41 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(3R,4R)-1-prop-2-enoyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 166100700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).