N-[(3S,4R)-1-(2-fluoroprop-2-enoyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]cyclopropanecarboxamide

C15H19FN4O2 — CID 166417553

IUPACN-[(3S,4R)-1-(2-fluoroprop-2-enoyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]cyclopropanecarboxamide
SMILESC=C(F)C(=O)N1C[C@@H](NC(=O)C2CC2)[C@H](c2ccnn2C)C1
InChIInChI=1S/C15H19FN4O2/c1-9(16)15(22)20-7-11(13-5-6-17-19(13)2)12(8-20)18-14(21)10-3-4-10/h5-6,10-12H,1,3-4,7-8H2,2H3,(H,18,21)/t11-,12-/m1/s1
InChIKeyTZQUORBYQHPSSU-VXGBXAGGSA-N
MW306.34 g/mol
LogP0.72
Rot. Bonds4

About N-[(3S,4R)-1-(2-fluoroprop-2-enoyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]cyclopropanecarboxamide

N-[(3S,4R)-1-(2-fluoroprop-2-enoyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]cyclopropanecarboxamide (PubChem CID 166417553) has the molecular formula C15H19FN4O2 and a molecular weight of 306.34 g/mol. Its IUPAC name is N-[(3S,4R)-1-(2-fluoroprop-2-enoyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(2-fluoroprop-2-enoyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]cyclopropanecarboxamide
PubChem CID166417553
Molecular FormulaC15H19FN4O2
Molecular Weight306.34 g/mol
Exact Mass306.15
IUPAC NameN-[(3S,4R)-1-(2-fluoroprop-2-enoyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]cyclopropanecarboxamide
SMILESC=C(F)C(=O)N1C[C@@H](NC(=O)C2CC2)[C@H](c2ccnn2C)C1
InChIInChI=1S/C15H19FN4O2/c1-9(16)15(22)20-7-11(13-5-6-17-19(13)2)12(8-20)18-14(21)10-3-4-10/h5-6,10-12H,1,3-4,7-8H2,2H3,(H,18,21)/t11-,12-/m1/s1
InChIKeyTZQUORBYQHPSSU-VXGBXAGGSA-N
XLogP0.72
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3S,4R)-1-(2-fluoroprop-2-enoyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(3S,4R)-1-(2-fluoroprop-2-enoyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]cyclopropanecarboxamide (CID 166417553) is N-[(3S,4R)-1-(2-fluoroprop-2-enoyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(3S,4R)-1-(2-fluoroprop-2-enoyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(3S,4R)-1-(2-fluoroprop-2-enoyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]cyclopropanecarboxamide is C=C(F)C(=O)N1C[C@@H](NC(=O)C2CC2)[C@H](c2ccnn2C)C1.
What is the InChIKey of N-[(3S,4R)-1-(2-fluoroprop-2-enoyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]cyclopropanecarboxamide?
The InChIKey is TZQUORBYQHPSSU-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H19FN4O2/c1-9(16)15(22)20-7-11(13-5-6-17-19(13)2)12(8-20)18-14(21)10-3-4-10/h5-6,10-12H,1,3-4,7-8H2,2H3,(H,18,21)/t11-,12-/m1/s1.
What are the key properties of N-[(3S,4R)-1-(2-fluoroprop-2-enoyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]cyclopropanecarboxamide?
N-[(3S,4R)-1-(2-fluoroprop-2-enoyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]cyclopropanecarboxamide has a molecular weight of 306.34 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(2-fluoroprop-2-enoyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 166417553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).