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

C18H31N5O2 — CID 91923203

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)N[C@@H]1CN(C2CCOCC2)C[C@H]1CN(C)C
InChIInChI=1S/C18H31N5O2/c1-13-16(11-22(4)20-13)18(24)19-17-12-23(10-14(17)9-21(2)3)15-5-7-25-8-6-15/h11,14-15,17H,5-10,12H2,1-4H3,(H,19,24)/t14-,17-/m1/s1
InChIKeyMOJIHZCDYKWENY-RHSMWYFYSA-N
MW349.48 g/mol
LogP0.50
Rot. Bonds5

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

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 91923203) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide
PubChem CID91923203
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)N[C@@H]1CN(C2CCOCC2)C[C@H]1CN(C)C
InChIInChI=1S/C18H31N5O2/c1-13-16(11-22(4)20-13)18(24)19-17-12-23(10-14(17)9-21(2)3)15-5-7-25-8-6-15/h11,14-15,17H,5-10,12H2,1-4H3,(H,19,24)/t14-,17-/m1/s1
InChIKeyMOJIHZCDYKWENY-RHSMWYFYSA-N
XLogP0.50
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 50.50
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]-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide (CID 91923203) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide is Cc1nn(C)cc1C(=O)N[C@@H]1CN(C2CCOCC2)C[C@H]1CN(C)C.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is MOJIHZCDYKWENY-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-13-16(11-22(4)20-13)18(24)19-17-12-23(10-14(17)9-21(2)3)15-5-7-25-8-6-15/h11,14-15,17H,5-10,12H2,1-4H3,(H,19,24)/t14-,17-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 349.48 g/mol, XLogP of 0.50, 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]-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 91923203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).