(4-chloro-1,5-dimethylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone

C18H30ClN5O2 — CID 70715783

IUPAC(4-chloro-1,5-dimethylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCc1c(Cl)c(C(=O)N2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)nn1C
InChIInChI=1S/C18H30ClN5O2/c1-13-16(19)17(20-22(13)3)18(26)24-10-14(15(11-24)12-25)9-23-6-4-5-21(2)7-8-23/h14-15,25H,4-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyAYPGJVCQDMBQIM-HUUCEWRRSA-N
MW383.92 g/mol
LogP0.70
Rot. Bonds4

About (4-chloro-1,5-dimethylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone

(4-chloro-1,5-dimethylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 70715783) has the molecular formula C18H30ClN5O2 and a molecular weight of 383.92 g/mol. Its IUPAC name is (4-chloro-1,5-dimethylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1,5-dimethylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID70715783
Molecular FormulaC18H30ClN5O2
Molecular Weight383.92 g/mol
Exact Mass383.21
IUPAC Name(4-chloro-1,5-dimethylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCc1c(Cl)c(C(=O)N2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)nn1C
InChIInChI=1S/C18H30ClN5O2/c1-13-16(19)17(20-22(13)3)18(26)24-10-14(15(11-24)12-25)9-23-6-4-5-21(2)7-8-23/h14-15,25H,4-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyAYPGJVCQDMBQIM-HUUCEWRRSA-N
XLogP0.70
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-chloro-1,5-dimethylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1,5-dimethylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-chloro-1,5-dimethylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone (CID 70715783) is (4-chloro-1,5-dimethylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1,5-dimethylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chloro-1,5-dimethylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone is Cc1c(Cl)c(C(=O)N2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)nn1C.
What is the InChIKey of (4-chloro-1,5-dimethylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is AYPGJVCQDMBQIM-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H30ClN5O2/c1-13-16(19)17(20-22(13)3)18(26)24-10-14(15(11-24)12-25)9-23-6-4-5-21(2)7-8-23/h14-15,25H,4-12H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of (4-chloro-1,5-dimethylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone?
(4-chloro-1,5-dimethylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 383.92 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1,5-dimethylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70715783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).