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

C16H19F2N5O3 — CID 162381702

IUPAC1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
SMILESC#Cc1nn([C@H]2C[C@H](COC(F)F)N(C(=O)C=C)C2)c(NC)c1C(N)=O
InChIInChI=1S/C16H19F2N5O3/c1-4-11-13(14(19)25)15(20-3)23(21-11)9-6-10(8-26-16(17)18)22(7-9)12(24)5-2/h1,5,9-10,16,20H,2,6-8H2,3H3,(H2,19,25)/t9-,10+/m0/s1
InChIKeyVNZMMSFHPZMFFV-VHSXEESVSA-N
MW367.36 g/mol
LogP0.57
Rot. Bonds7

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

1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 162381702) has the molecular formula C16H19F2N5O3 and a molecular weight of 367.36 g/mol. Its IUPAC name is 1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
PubChem CID162381702
Molecular FormulaC16H19F2N5O3
Molecular Weight367.36 g/mol
Exact Mass367.15
IUPAC Name1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
SMILESC#Cc1nn([C@H]2C[C@H](COC(F)F)N(C(=O)C=C)C2)c(NC)c1C(N)=O
InChIInChI=1S/C16H19F2N5O3/c1-4-11-13(14(19)25)15(20-3)23(21-11)9-6-10(8-26-16(17)18)22(7-9)12(24)5-2/h1,5,9-10,16,20H,2,6-8H2,3H3,(H2,19,25)/t9-,10+/m0/s1
InChIKeyVNZMMSFHPZMFFV-VHSXEESVSA-N
XLogP0.57
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S,5R)-5-(1,1-difluoroethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162380897
CID 162381045
CID 162381045
1-[(3S,5R)-5-(difluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162381047
3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162381226
3-ethynyl-1-[(3S,5R)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381411
3-ethynyl-1-[(3S,5S)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381629
CID 162381863
CID 162381863
1-[(3S,5R)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162381884
1-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 164780170
tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
CID 164780250
1-[(2R,4S)-4-[4-[amino(hydroxy)methyl]-3-ethynyl-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162380646
3-ethynyl-1-[(5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162380681

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide (CID 162381702) is 1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide is C#Cc1nn([C@H]2C[C@H](COC(F)F)N(C(=O)C=C)C2)c(NC)c1C(N)=O.
What is the InChIKey of 1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is VNZMMSFHPZMFFV-VHSXEESVSA-N. The full InChI is InChI=1S/C16H19F2N5O3/c1-4-11-13(14(19)25)15(20-3)23(21-11)9-6-10(8-26-16(17)18)22(7-9)12(24)5-2/h1,5,9-10,16,20H,2,6-8H2,3H3,(H2,19,25)/t9-,10+/m0/s1.
What are the key properties of 1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide?
1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 367.36 g/mol, XLogP of 0.57, 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]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 162381702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).