(1-ethyl-5-methylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone

C18H31N5O2 — CID 72893060

IUPAC(1-ethyl-5-methylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCCn1nc(C(=O)N2C[C@@H](CN3CCN(C)CC3)[C@@H](CO)C2)cc1C
InChIInChI=1S/C18H31N5O2/c1-4-23-14(2)9-17(19-23)18(25)22-11-15(16(12-22)13-24)10-21-7-5-20(3)6-8-21/h9,15-16,24H,4-8,10-13H2,1-3H3/t15-,16-/m1/s1
InChIKeyRWRXFLZNJFQJIP-HZPDHXFCSA-N
MW349.48 g/mol
LogP0.14
Rot. Bonds5

About (1-ethyl-5-methylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone

(1-ethyl-5-methylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 72893060) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is (1-ethyl-5-methylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethyl-5-methylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID72893060
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name(1-ethyl-5-methylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCCn1nc(C(=O)N2C[C@@H](CN3CCN(C)CC3)[C@@H](CO)C2)cc1C
InChIInChI=1S/C18H31N5O2/c1-4-23-14(2)9-17(19-23)18(25)22-11-15(16(12-22)13-24)10-21-7-5-20(3)6-8-21/h9,15-16,24H,4-8,10-13H2,1-3H3/t15-,16-/m1/s1
InChIKeyRWRXFLZNJFQJIP-HZPDHXFCSA-N
XLogP0.14
TPSA64.84 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 ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-5-methylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (1-ethyl-5-methylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone (CID 72893060) is (1-ethyl-5-methylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-ethyl-5-methylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (1-ethyl-5-methylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone is CCn1nc(C(=O)N2C[C@@H](CN3CCN(C)CC3)[C@@H](CO)C2)cc1C.
What is the InChIKey of (1-ethyl-5-methylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is RWRXFLZNJFQJIP-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-4-23-14(2)9-17(19-23)18(25)22-11-15(16(12-22)13-24)10-21-7-5-20(3)6-8-21/h9,15-16,24H,4-8,10-13H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of (1-ethyl-5-methylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
(1-ethyl-5-methylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 349.48 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-5-methylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 72893060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).