N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide

C20H30N6O — CID 91923189

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide
SMILESCCn1ncc(C(=O)N[C@@H]2CN(Cc3ccccn3)C[C@H]2CN(C)C)c1C
InChIInChI=1S/C20H30N6O/c1-5-26-15(2)18(10-22-26)20(27)23-19-14-25(12-16(19)11-24(3)4)13-17-8-6-7-9-21-17/h6-10,16,19H,5,11-14H2,1-4H3,(H,23,27)/t16-,19-/m1/s1
InChIKeyHXRPXAFFVDQNBL-VQIMIIECSA-N
MW370.50 g/mol
LogP1.40
Rot. Bonds7

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide (PubChem CID 91923189) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide
PubChem CID91923189
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide
SMILESCCn1ncc(C(=O)N[C@@H]2CN(Cc3ccccn3)C[C@H]2CN(C)C)c1C
InChIInChI=1S/C20H30N6O/c1-5-26-15(2)18(10-22-26)20(27)23-19-14-25(12-16(19)11-24(3)4)13-17-8-6-7-9-21-17/h6-10,16,19H,5,11-14H2,1-4H3,(H,23,27)/t16-,19-/m1/s1
InChIKeyHXRPXAFFVDQNBL-VQIMIIECSA-N
XLogP1.40
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.40
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-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide (CID 91923189) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide is CCn1ncc(C(=O)N[C@@H]2CN(Cc3ccccn3)C[C@H]2CN(C)C)c1C.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide?
The InChIKey is HXRPXAFFVDQNBL-VQIMIIECSA-N. The full InChI is InChI=1S/C20H30N6O/c1-5-26-15(2)18(10-22-26)20(27)23-19-14-25(12-16(19)11-24(3)4)13-17-8-6-7-9-21-17/h6-10,16,19H,5,11-14H2,1-4H3,(H,23,27)/t16-,19-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide has a molecular weight of 370.50 g/mol, XLogP of 1.40, 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-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 91923189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).