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

C18H30N4O2 — CID 72868905

IUPAC1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
SMILESO=C(CCc1cn[nH]c1)N1C[C@@H](CN2CCCCCC2)[C@@H](CO)C1
InChIInChI=1S/C18H30N4O2/c23-14-17-13-22(18(24)6-5-15-9-19-20-10-15)12-16(17)11-21-7-3-1-2-4-8-21/h9-10,16-17,23H,1-8,11-14H2,(H,19,20)/t16-,17-/m1/s1
InChIKeyVZBSQRBBYCKDCJ-IAGOWNOFSA-N
MW334.46 g/mol
LogP1.29
Rot. Bonds6

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

1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one (PubChem CID 72868905) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
PubChem CID72868905
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
SMILESO=C(CCc1cn[nH]c1)N1C[C@@H](CN2CCCCCC2)[C@@H](CO)C1
InChIInChI=1S/C18H30N4O2/c23-14-17-13-22(18(24)6-5-15-9-19-20-10-15)12-16(17)11-21-7-3-1-2-4-8-21/h9-10,16-17,23H,1-8,11-14H2,(H,19,20)/t16-,17-/m1/s1
InChIKeyVZBSQRBBYCKDCJ-IAGOWNOFSA-N
XLogP1.29
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one (CID 72868905) is 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one is O=C(CCc1cn[nH]c1)N1C[C@@H](CN2CCCCCC2)[C@@H](CO)C1.
What is the InChIKey of 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one?
The InChIKey is VZBSQRBBYCKDCJ-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H30N4O2/c23-14-17-13-22(18(24)6-5-15-9-19-20-10-15)12-16(17)11-21-7-3-1-2-4-8-21/h9-10,16-17,23H,1-8,11-14H2,(H,19,20)/t16-,17-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one?
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one has a molecular weight of 334.46 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one is sourced from PubChem (CID 72868905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).