N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylpyrazole-3-carboxamide

C16H18F2N4O — CID 136579997

IUPACN-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NCC1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C16H18F2N4O/c1-21-15(4-6-20-21)16(23)19-9-11-5-7-22(10-11)12-2-3-13(17)14(18)8-12/h2-4,6,8,11H,5,7,9-10H2,1H3,(H,19,23)
InChIKeyZREQFNLOWKPLLD-UHFFFAOYSA-N
MW320.34 g/mol
LogP1.95
Rot. Bonds4

About N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylpyrazole-3-carboxamide

N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylpyrazole-3-carboxamide (PubChem CID 136579997) has the molecular formula C16H18F2N4O and a molecular weight of 320.34 g/mol. Its IUPAC name is N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylpyrazole-3-carboxamide
PubChem CID136579997
Molecular FormulaC16H18F2N4O
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC NameN-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NCC1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C16H18F2N4O/c1-21-15(4-6-20-21)16(23)19-9-11-5-7-22(10-11)12-2-3-13(17)14(18)8-12/h2-4,6,8,11H,5,7,9-10H2,1H3,(H,19,23)
InChIKeyZREQFNLOWKPLLD-UHFFFAOYSA-N
XLogP1.95
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylpyrazole-3-carboxamide (CID 136579997) is N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)NCC1CCN(c2ccc(F)c(F)c2)C1.
What is the InChIKey of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is ZREQFNLOWKPLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O/c1-21-15(4-6-20-21)16(23)19-9-11-5-7-22(10-11)12-2-3-13(17)14(18)8-12/h2-4,6,8,11H,5,7,9-10H2,1H3,(H,19,23).
What are the key properties of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylpyrazole-3-carboxamide?
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 320.34 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 136579997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).