1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

C14H19F2N5O3 — CID 175742672

IUPAC1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2ncc(C(N)=O)c2NC)C[C@@H]1COC(F)F
InChIInChI=1S/C14H19F2N5O3/c1-3-11(22)20-6-8(4-9(20)7-24-14(15)16)21-13(18-2)10(5-19-21)12(17)23/h3,5,8-9,14,18H,1,4,6-7H2,2H3,(H2,17,23)/t8-,9+/m0/s1
InChIKeyJREAAUMDCZUKIH-DTWKUNHWSA-N
MW343.33 g/mol
LogP0.59
Rot. Bonds7

About 1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 175742672) has the molecular formula C14H19F2N5O3 and a molecular weight of 343.33 g/mol. Its IUPAC name is 1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
PubChem CID175742672
Molecular FormulaC14H19F2N5O3
Molecular Weight343.33 g/mol
Exact Mass343.15
IUPAC Name1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2ncc(C(N)=O)c2NC)C[C@@H]1COC(F)F
InChIInChI=1S/C14H19F2N5O3/c1-3-11(22)20-6-8(4-9(20)7-24-14(15)16)21-13(18-2)10(5-19-21)12(17)23/h3,5,8-9,14,18H,1,4,6-7H2,2H3,(H2,17,23)/t8-,9+/m0/s1
InChIKeyJREAAUMDCZUKIH-DTWKUNHWSA-N
XLogP0.59
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 50.59
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 1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 175742672) is 1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is C=CC(=O)N1C[C@@H](n2ncc(C(N)=O)c2NC)C[C@@H]1COC(F)F.
What is the InChIKey of 1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is JREAAUMDCZUKIH-DTWKUNHWSA-N. The full InChI is InChI=1S/C14H19F2N5O3/c1-3-11(22)20-6-8(4-9(20)7-24-14(15)16)21-13(18-2)10(5-19-21)12(17)23/h3,5,8-9,14,18H,1,4,6-7H2,2H3,(H2,17,23)/t8-,9+/m0/s1.
What are the key properties of 1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 343.33 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 175742672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).