N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-1-pentan-3-ylpyrazole-3-carboxamide

C16H26F2N4O — CID 164631128

IUPACN-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-1-pentan-3-ylpyrazole-3-carboxamide
SMILESCCC(CC)n1nc(C(=O)N[C@H]2CCN(CC(F)F)C2)cc1C
InChIInChI=1S/C16H26F2N4O/c1-4-13(5-2)22-11(3)8-14(20-22)16(23)19-12-6-7-21(9-12)10-15(17)18/h8,12-13,15H,4-7,9-10H2,1-3H3,(H,19,23)/t12-/m0/s1
InChIKeySHZHUUFLQIVBSU-LBPRGKRZSA-N
MW328.41 g/mol
LogP2.62
Rot. Bonds7

About N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-1-pentan-3-ylpyrazole-3-carboxamide

N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-1-pentan-3-ylpyrazole-3-carboxamide (PubChem CID 164631128) has the molecular formula C16H26F2N4O and a molecular weight of 328.41 g/mol. Its IUPAC name is N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-1-pentan-3-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-1-pentan-3-ylpyrazole-3-carboxamide
PubChem CID164631128
Molecular FormulaC16H26F2N4O
Molecular Weight328.41 g/mol
Exact Mass328.21
IUPAC NameN-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-1-pentan-3-ylpyrazole-3-carboxamide
SMILESCCC(CC)n1nc(C(=O)N[C@H]2CCN(CC(F)F)C2)cc1C
InChIInChI=1S/C16H26F2N4O/c1-4-13(5-2)22-11(3)8-14(20-22)16(23)19-12-6-7-21(9-12)10-15(17)18/h8,12-13,15H,4-7,9-10H2,1-3H3,(H,19,23)/t12-/m0/s1
InChIKeySHZHUUFLQIVBSU-LBPRGKRZSA-N
XLogP2.62
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-1-pentan-3-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-1-pentan-3-ylpyrazole-3-carboxamide (CID 164631128) is N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-1-pentan-3-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-1-pentan-3-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-1-pentan-3-ylpyrazole-3-carboxamide is CCC(CC)n1nc(C(=O)N[C@H]2CCN(CC(F)F)C2)cc1C.
What is the InChIKey of N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-1-pentan-3-ylpyrazole-3-carboxamide?
The InChIKey is SHZHUUFLQIVBSU-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H26F2N4O/c1-4-13(5-2)22-11(3)8-14(20-22)16(23)19-12-6-7-21(9-12)10-15(17)18/h8,12-13,15H,4-7,9-10H2,1-3H3,(H,19,23)/t12-/m0/s1.
What are the key properties of N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-1-pentan-3-ylpyrazole-3-carboxamide?
N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-1-pentan-3-ylpyrazole-3-carboxamide has a molecular weight of 328.41 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-1-pentan-3-ylpyrazole-3-carboxamide is sourced from PubChem (CID 164631128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).