1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide

C16H21F2N5O3 — CID 162381426

IUPAC1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide
SMILESC#Cc1[nH]nc(NC)c1C(N)=O.C=CC(=O)N1CCCC1COC(F)F
InChIInChI=1S/C9H13F2NO2.C7H8N4O/c1-2-8(13)12-5-3-4-7(12)6-14-9(10)11;1-3-4-5(6(8)12)7(9-2)11-10-4/h2,7,9H,1,3-6H2;1H,2H3,(H2,8,12)(H2,9,10,11)
InChIKeyMFOYXHSUBKEEPR-UHFFFAOYSA-N
MW369.37 g/mol
LogP0.93
Rot. Bonds6

About 1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide

1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide (PubChem CID 162381426) has the molecular formula C16H21F2N5O3 and a molecular weight of 369.37 g/mol. Its IUPAC name is 1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide
PubChem CID162381426
Molecular FormulaC16H21F2N5O3
Molecular Weight369.37 g/mol
Exact Mass369.16
IUPAC Name1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide
SMILESC#Cc1[nH]nc(NC)c1C(N)=O.C=CC(=O)N1CCCC1COC(F)F
InChIInChI=1S/C9H13F2NO2.C7H8N4O/c1-2-8(13)12-5-3-4-7(12)6-14-9(10)11;1-3-4-5(6(8)12)7(9-2)11-10-4/h2,7,9H,1,3-6H2;1H,2H3,(H2,8,12)(H2,9,10,11)
InChIKeyMFOYXHSUBKEEPR-UHFFFAOYSA-N
XLogP0.93
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide?
The IUPAC name of 1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide (CID 162381426) is 1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide is C#Cc1[nH]nc(NC)c1C(N)=O.C=CC(=O)N1CCCC1COC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide?
The InChIKey is MFOYXHSUBKEEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO2.C7H8N4O/c1-2-8(13)12-5-3-4-7(12)6-14-9(10)11;1-3-4-5(6(8)12)7(9-2)11-10-4/h2,7,9H,1,3-6H2;1H,2H3,(H2,8,12)(H2,9,10,11).
What are the key properties of 1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide?
1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide has a molecular weight of 369.37 g/mol, XLogP of 0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 162381426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).