N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide

C16H29N5O3S — CID 91911017

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
SMILESCc1cc(C)n(CCC(=O)N[C@@H]2CN(S(C)(=O)=O)C[C@H]2CN(C)C)n1
InChIInChI=1S/C16H29N5O3S/c1-12-8-13(2)21(18-12)7-6-16(22)17-15-11-20(25(5,23)24)10-14(15)9-19(3)4/h8,14-15H,6-7,9-11H2,1-5H3,(H,17,22)/t14-,15-/m1/s1
InChIKeyWSDMPBSZMFQTIC-HUUCEWRRSA-N
MW371.51 g/mol
LogP-0.17
Rot. Bonds7

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide (PubChem CID 91911017) has the molecular formula C16H29N5O3S and a molecular weight of 371.51 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
PubChem CID91911017
Molecular FormulaC16H29N5O3S
Molecular Weight371.51 g/mol
Exact Mass371.20
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
SMILESCc1cc(C)n(CCC(=O)N[C@@H]2CN(S(C)(=O)=O)C[C@H]2CN(C)C)n1
InChIInChI=1S/C16H29N5O3S/c1-12-8-13(2)21(18-12)7-6-16(22)17-15-11-20(25(5,23)24)10-14(15)9-19(3)4/h8,14-15H,6-7,9-11H2,1-5H3,(H,17,22)/t14-,15-/m1/s1
InChIKeyWSDMPBSZMFQTIC-HUUCEWRRSA-N
XLogP-0.17
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide (CID 91911017) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide is Cc1cc(C)n(CCC(=O)N[C@@H]2CN(S(C)(=O)=O)C[C@H]2CN(C)C)n1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide?
The InChIKey is WSDMPBSZMFQTIC-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H29N5O3S/c1-12-8-13(2)21(18-12)7-6-16(22)17-15-11-20(25(5,23)24)10-14(15)9-19(3)4/h8,14-15H,6-7,9-11H2,1-5H3,(H,17,22)/t14-,15-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide has a molecular weight of 371.51 g/mol, XLogP of -0.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide is sourced from PubChem (CID 91911017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).