5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide

C14H18F3N5O3 — CID 175915180

IUPAC5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2ncc(C(N)=O)c2NC)C[C@@H]1COC(F)(F)F
InChIInChI=1S/C14H18F3N5O3/c1-3-11(23)21-6-8(4-9(21)7-25-14(15,16)17)22-13(19-2)10(5-20-22)12(18)24/h3,5,8-9,19H,1,4,6-7H2,2H3,(H2,18,24)/t8-,9+/m0/s1
InChIKeyFLCRJHPDZSHBME-DTWKUNHWSA-N
MW361.32 g/mol
LogP0.89
Rot. Bonds6

About 5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide

5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 175915180) has the molecular formula C14H18F3N5O3 and a molecular weight of 361.32 g/mol. Its IUPAC name is 5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID175915180
Molecular FormulaC14H18F3N5O3
Molecular Weight361.32 g/mol
Exact Mass361.14
IUPAC Name5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2ncc(C(N)=O)c2NC)C[C@@H]1COC(F)(F)F
InChIInChI=1S/C14H18F3N5O3/c1-3-11(23)21-6-8(4-9(21)7-25-14(15,16)17)22-13(19-2)10(5-20-22)12(18)24/h3,5,8-9,19H,1,4,6-7H2,2H3,(H2,18,24)/t8-,9+/m0/s1
InChIKeyFLCRJHPDZSHBME-DTWKUNHWSA-N
XLogP0.89
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide (CID 175915180) is 5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1C[C@@H](n2ncc(C(N)=O)c2NC)C[C@@H]1COC(F)(F)F.
What is the InChIKey of 5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is FLCRJHPDZSHBME-DTWKUNHWSA-N. The full InChI is InChI=1S/C14H18F3N5O3/c1-3-11(23)21-6-8(4-9(21)7-25-14(15,16)17)22-13(19-2)10(5-20-22)12(18)24/h3,5,8-9,19H,1,4,6-7H2,2H3,(H2,18,24)/t8-,9+/m0/s1.
What are the key properties of 5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide?
5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 361.32 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 175915180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).