N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-1,5-dimethylpyrazole-4-carboxamide

C16H26N4O3S — CID 72901743

IUPACN-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-1,5-dimethylpyrazole-4-carboxamide
SMILESCc1c(C(=O)N[C@H]2CN(CCS(C)(=O)=O)C[C@@H]2C2CC2)cnn1C
InChIInChI=1S/C16H26N4O3S/c1-11-13(8-17-19(11)2)16(21)18-15-10-20(6-7-24(3,22)23)9-14(15)12-4-5-12/h8,12,14-15H,4-7,9-10H2,1-3H3,(H,18,21)/t14-,15+/m1/s1
InChIKeyMGTNVSBUDPVAOI-CABCVRRESA-N
MW354.48 g/mol
LogP0.21
Rot. Bonds6

About N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-1,5-dimethylpyrazole-4-carboxamide

N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-1,5-dimethylpyrazole-4-carboxamide (PubChem CID 72901743) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-1,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-1,5-dimethylpyrazole-4-carboxamide
PubChem CID72901743
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC NameN-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-1,5-dimethylpyrazole-4-carboxamide
SMILESCc1c(C(=O)N[C@H]2CN(CCS(C)(=O)=O)C[C@@H]2C2CC2)cnn1C
InChIInChI=1S/C16H26N4O3S/c1-11-13(8-17-19(11)2)16(21)18-15-10-20(6-7-24(3,22)23)9-14(15)12-4-5-12/h8,12,14-15H,4-7,9-10H2,1-3H3,(H,18,21)/t14-,15+/m1/s1
InChIKeyMGTNVSBUDPVAOI-CABCVRRESA-N
XLogP0.21
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-1,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-1,5-dimethylpyrazole-4-carboxamide (CID 72901743) is N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-1,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-1,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-1,5-dimethylpyrazole-4-carboxamide is Cc1c(C(=O)N[C@H]2CN(CCS(C)(=O)=O)C[C@@H]2C2CC2)cnn1C.
What is the InChIKey of N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-1,5-dimethylpyrazole-4-carboxamide?
The InChIKey is MGTNVSBUDPVAOI-CABCVRRESA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-11-13(8-17-19(11)2)16(21)18-15-10-20(6-7-24(3,22)23)9-14(15)12-4-5-12/h8,12,14-15H,4-7,9-10H2,1-3H3,(H,18,21)/t14-,15+/m1/s1.
What are the key properties of N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-1,5-dimethylpyrazole-4-carboxamide?
N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-1,5-dimethylpyrazole-4-carboxamide has a molecular weight of 354.48 g/mol, XLogP of 0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-1,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 72901743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).