(3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

C14H22ClN5O2 — CID 99926380

IUPAC(3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESNc1n[nH]c(C(=O)N2CCCO[C@@H](CN3CCCC3)C2)c1Cl
InChIInChI=1S/C14H22ClN5O2/c15-11-12(17-18-13(11)16)14(21)20-6-3-7-22-10(9-20)8-19-4-1-2-5-19/h10H,1-9H2,(H3,16,17,18)/t10-/m0/s1
InChIKeyRPERNYHFFHPDHA-JTQLQIEISA-N
MW327.82 g/mol
LogP0.97
Rot. Bonds3

About (3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

(3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 99926380) has the molecular formula C14H22ClN5O2 and a molecular weight of 327.82 g/mol. Its IUPAC name is (3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID99926380
Molecular FormulaC14H22ClN5O2
Molecular Weight327.82 g/mol
Exact Mass327.15
IUPAC Name(3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESNc1n[nH]c(C(=O)N2CCCO[C@@H](CN3CCCC3)C2)c1Cl
InChIInChI=1S/C14H22ClN5O2/c15-11-12(17-18-13(11)16)14(21)20-6-3-7-22-10(9-20)8-19-4-1-2-5-19/h10H,1-9H2,(H3,16,17,18)/t10-/m0/s1
InChIKeyRPERNYHFFHPDHA-JTQLQIEISA-N
XLogP0.97
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-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

Related Compounds

CID 77086875
CID 77086875
CID 90650459
CID 90650459
CID 91782146
CID 91782146
CID 100269111
CID 100269111
CID 162281864
CID 162281864
CID 64524283
CID 64524283
CID 72893355
CID 72893355
CID 77078935
CID 77078935
CID 77079066
CID 77079066
CID 77085932
CID 77085932
CID 77087565
CID 77087565
CID 77091590
CID 77091590

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 99926380) is (3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is Nc1n[nH]c(C(=O)N2CCCO[C@@H](CN3CCCC3)C2)c1Cl.
What is the InChIKey of (3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is RPERNYHFFHPDHA-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22ClN5O2/c15-11-12(17-18-13(11)16)14(21)20-6-3-7-22-10(9-20)8-19-4-1-2-5-19/h10H,1-9H2,(H3,16,17,18)/t10-/m0/s1.
What are the key properties of (3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 327.82 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 99926380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).