3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one

C19H33N5O2 — CID 70716076

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1C[C@@H](CN2CCN(C)CC2)[C@@H](CO)C1
InChIInChI=1S/C19H33N5O2/c1-14-18(15(2)21-20-14)4-5-19(26)24-11-16(17(12-24)13-25)10-23-8-6-22(3)7-9-23/h16-17,25H,4-13H2,1-3H3,(H,20,21)/t16-,17-/m1/s1
InChIKeyHWYPXFYVMFJTRQ-IAGOWNOFSA-N
MW363.51 g/mol
LogP0.27
Rot. Bonds6

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one

3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 70716076) has the molecular formula C19H33N5O2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
PubChem CID70716076
Molecular FormulaC19H33N5O2
Molecular Weight363.51 g/mol
Exact Mass363.26
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1C[C@@H](CN2CCN(C)CC2)[C@@H](CO)C1
InChIInChI=1S/C19H33N5O2/c1-14-18(15(2)21-20-14)4-5-19(26)24-11-16(17(12-24)13-25)10-23-8-6-22(3)7-9-23/h16-17,25H,4-13H2,1-3H3,(H,20,21)/t16-,17-/m1/s1
InChIKeyHWYPXFYVMFJTRQ-IAGOWNOFSA-N
XLogP0.27
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one (CID 70716076) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one is Cc1n[nH]c(C)c1CCC(=O)N1C[C@@H](CN2CCN(C)CC2)[C@@H](CO)C1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is HWYPXFYVMFJTRQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H33N5O2/c1-14-18(15(2)21-20-14)4-5-19(26)24-11-16(17(12-24)13-25)10-23-8-6-22(3)7-9-23/h16-17,25H,4-13H2,1-3H3,(H,20,21)/t16-,17-/m1/s1.
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 363.51 g/mol, XLogP of 0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 70716076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).