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

C17H29N5O2 — CID 72861792

IUPAC(1-ethylpyrazol-4-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCCn1cc(C(=O)N2C[C@@H](CN3CCN(C)CC3)[C@@H](CO)C2)cn1
InChIInChI=1S/C17H29N5O2/c1-3-22-12-14(8-18-22)17(24)21-10-15(16(11-21)13-23)9-20-6-4-19(2)5-7-20/h8,12,15-16,23H,3-7,9-11,13H2,1-2H3/t15-,16-/m1/s1
InChIKeyAUVVBWHLAIGABK-HZPDHXFCSA-N
MW335.45 g/mol
LogP-0.17
Rot. Bonds5

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

(1-ethylpyrazol-4-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 72861792) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (1-ethylpyrazol-4-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethylpyrazol-4-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID72861792
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name(1-ethylpyrazol-4-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCCn1cc(C(=O)N2C[C@@H](CN3CCN(C)CC3)[C@@H](CO)C2)cn1
InChIInChI=1S/C17H29N5O2/c1-3-22-12-14(8-18-22)17(24)21-10-15(16(11-21)13-23)9-20-6-4-19(2)5-7-20/h8,12,15-16,23H,3-7,9-11,13H2,1-2H3/t15-,16-/m1/s1
InChIKeyAUVVBWHLAIGABK-HZPDHXFCSA-N
XLogP-0.17
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-cyclobutyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl](1-ethyl-1H-pyrazol-4-yl)methanone
CID 91922269
1-[[1-(1-Methylpyrazole-4-carbonyl)piperidin-3-yl]methyl]pyrrolidin-2-one
CID 110258819
[(3R*,4R*)-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol
CID 72898423
[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1-ethylpyrazol-4-yl)methanone
CID 110108484
[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 110108507
[3-Fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]methanone
CID 137855828
[3-(1,1-Difluoro-2-hydroxyethyl)pyrrolidin-1-yl]-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]methanone
CID 166315553
[4,4-Difluoro-2-(2-hydroxyethyl)pyrrolidin-1-yl]-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]methanone
CID 166315987
1-ethyl-N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-1H-pyrazole-4-carboxamide
CID 45194679
4-{1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-pyrrolidinyl}-1-isobutylpiperidine
CID 45594635
[4-(Hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone
CID 91921799
1-[(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 124050075

Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-4-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (1-ethylpyrazol-4-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone (CID 72861792) is (1-ethylpyrazol-4-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-ethylpyrazol-4-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (1-ethylpyrazol-4-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone is CCn1cc(C(=O)N2C[C@@H](CN3CCN(C)CC3)[C@@H](CO)C2)cn1.
What is the InChIKey of (1-ethylpyrazol-4-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is AUVVBWHLAIGABK-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-3-22-12-14(8-18-22)17(24)21-10-15(16(11-21)13-23)9-20-6-4-19(2)5-7-20/h8,12,15-16,23H,3-7,9-11,13H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of (1-ethylpyrazol-4-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
(1-ethylpyrazol-4-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 335.45 g/mol, XLogP of -0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-4-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 72861792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).