1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one

C17H29N5O2 — CID 72864160

IUPAC1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
SMILESCN1CCN(C[C@@H]2CN(C(=O)CCc3cn[nH]c3)C[C@@H]2CO)CC1
InChIInChI=1S/C17H29N5O2/c1-20-4-6-21(7-5-20)10-15-11-22(12-16(15)13-23)17(24)3-2-14-8-18-19-9-14/h8-9,15-16,23H,2-7,10-13H2,1H3,(H,18,19)/t15-,16-/m1/s1
InChIKeyAKVIKWGOXZTOHV-HZPDHXFCSA-N
MW335.45 g/mol
LogP-0.34
Rot. Bonds6

About 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one

1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one (PubChem CID 72864160) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
PubChem CID72864160
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
SMILESCN1CCN(C[C@@H]2CN(C(=O)CCc3cn[nH]c3)C[C@@H]2CO)CC1
InChIInChI=1S/C17H29N5O2/c1-20-4-6-21(7-5-20)10-15-11-22(12-16(15)13-23)17(24)3-2-14-8-18-19-9-14/h8-9,15-16,23H,2-7,10-13H2,1H3,(H,18,19)/t15-,16-/m1/s1
InChIKeyAKVIKWGOXZTOHV-HZPDHXFCSA-N
XLogP-0.34
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one (CID 72864160) is 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one is CN1CCN(C[C@@H]2CN(C(=O)CCc3cn[nH]c3)C[C@@H]2CO)CC1.
What is the InChIKey of 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one?
The InChIKey is AKVIKWGOXZTOHV-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-20-4-6-21(7-5-20)10-15-11-22(12-16(15)13-23)17(24)3-2-14-8-18-19-9-14/h8-9,15-16,23H,2-7,10-13H2,1H3,(H,18,19)/t15-,16-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one?
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one has a molecular weight of 335.45 g/mol, XLogP of -0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one is sourced from PubChem (CID 72864160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).