N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-methylpyrazole-3-carboxamide

C17H29N5O2 — CID 91923042

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-methylpyrazole-3-carboxamide
SMILESCN(C)C[C@@H]1CN(C2CCOCC2)C[C@H]1NC(=O)c1ccnn1C
InChIInChI=1S/C17H29N5O2/c1-20(2)10-13-11-22(14-5-8-24-9-6-14)12-15(13)19-17(23)16-4-7-18-21(16)3/h4,7,13-15H,5-6,8-12H2,1-3H3,(H,19,23)/t13-,15-/m1/s1
InChIKeyUMWWUBRBPPKFKA-UKRRQHHQSA-N
MW335.45 g/mol
LogP0.19
Rot. Bonds5

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-methylpyrazole-3-carboxamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 91923042) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-methylpyrazole-3-carboxamide
PubChem CID91923042
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-methylpyrazole-3-carboxamide
SMILESCN(C)C[C@@H]1CN(C2CCOCC2)C[C@H]1NC(=O)c1ccnn1C
InChIInChI=1S/C17H29N5O2/c1-20(2)10-13-11-22(14-5-8-24-9-6-14)12-15(13)19-17(23)16-4-7-18-21(16)3/h4,7,13-15H,5-6,8-12H2,1-3H3,(H,19,23)/t13-,15-/m1/s1
InChIKeyUMWWUBRBPPKFKA-UKRRQHHQSA-N
XLogP0.19
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.19
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-(oxan-4-yl)pyrrolidin-3-yl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-methylpyrazole-3-carboxamide (CID 91923042) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-methylpyrazole-3-carboxamide is CN(C)C[C@@H]1CN(C2CCOCC2)C[C@H]1NC(=O)c1ccnn1C.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is UMWWUBRBPPKFKA-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-20(2)10-13-11-22(14-5-8-24-9-6-14)12-15(13)19-17(23)16-4-7-18-21(16)3/h4,7,13-15H,5-6,8-12H2,1-3H3,(H,19,23)/t13-,15-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-methylpyrazole-3-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 335.45 g/mol, XLogP of 0.19, 5 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-(oxan-4-yl)pyrrolidin-3-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 91923042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).