2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone

C19H31N5O — CID 166623733

IUPAC2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
SMILESNC[C@H]1CC[C@@H](CC(=O)N2CCC(c3ccn[nH]3)CC2)N1CC1CC1
InChIInChI=1S/C19H31N5O/c20-12-17-4-3-16(24(17)13-14-1-2-14)11-19(25)23-9-6-15(7-10-23)18-5-8-21-22-18/h5,8,14-17H,1-4,6-7,9-13,20H2,(H,21,22)/t16-,17+/m0/s1
InChIKeyMHQRZNJCSDPNJP-DLBZAZTESA-N
MW345.49 g/mol
LogP1.71
Rot. Bonds6

About 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone

2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone (PubChem CID 166623733) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
PubChem CID166623733
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
SMILESNC[C@H]1CC[C@@H](CC(=O)N2CCC(c3ccn[nH]3)CC2)N1CC1CC1
InChIInChI=1S/C19H31N5O/c20-12-17-4-3-16(24(17)13-14-1-2-14)11-19(25)23-9-6-15(7-10-23)18-5-8-21-22-18/h5,8,14-17H,1-4,6-7,9-13,20H2,(H,21,22)/t16-,17+/m0/s1
InChIKeyMHQRZNJCSDPNJP-DLBZAZTESA-N
XLogP1.71
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone (CID 166623733) is 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone is NC[C@H]1CC[C@@H](CC(=O)N2CCC(c3ccn[nH]3)CC2)N1CC1CC1.
What is the InChIKey of 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone?
The InChIKey is MHQRZNJCSDPNJP-DLBZAZTESA-N. The full InChI is InChI=1S/C19H31N5O/c20-12-17-4-3-16(24(17)13-14-1-2-14)11-19(25)23-9-6-15(7-10-23)18-5-8-21-22-18/h5,8,14-17H,1-4,6-7,9-13,20H2,(H,21,22)/t16-,17+/m0/s1.
What are the key properties of 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone?
2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone has a molecular weight of 345.49 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 166623733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).