(3-amino-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone

C16H27N5O2 — CID 70716057

IUPAC(3-amino-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESNc1cc(C(=O)N2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)[nH]n1
InChIInChI=1S/C16H27N5O2/c17-15-7-14(18-19-15)16(23)21-9-12(13(10-21)11-22)8-20-5-3-1-2-4-6-20/h7,12-13,22H,1-6,8-11H2,(H3,17,18,19)/t12-,13-/m1/s1
InChIKeyZWSLHEZJQMCXKP-CHWSQXEVSA-N
MW321.43 g/mol
LogP0.55
Rot. Bonds4

About (3-amino-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone

(3-amino-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 70716057) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is (3-amino-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID70716057
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name(3-amino-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESNc1cc(C(=O)N2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)[nH]n1
InChIInChI=1S/C16H27N5O2/c17-15-7-14(18-19-15)16(23)21-9-12(13(10-21)11-22)8-20-5-3-1-2-4-6-20/h7,12-13,22H,1-6,8-11H2,(H3,17,18,19)/t12-,13-/m1/s1
InChIKeyZWSLHEZJQMCXKP-CHWSQXEVSA-N
XLogP0.55
TPSA98.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-amino-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-amino-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 70716057) is (3-amino-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-amino-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-amino-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is Nc1cc(C(=O)N2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)[nH]n1.
What is the InChIKey of (3-amino-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ZWSLHEZJQMCXKP-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H27N5O2/c17-15-7-14(18-19-15)16(23)21-9-12(13(10-21)11-22)8-20-5-3-1-2-4-6-20/h7,12-13,22H,1-6,8-11H2,(H3,17,18,19)/t12-,13-/m1/s1.
What are the key properties of (3-amino-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(3-amino-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 321.43 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70716057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).