2-[(3S)-4-[3-(4-chloropyrazol-1-yl)propanoyl]morpholin-3-yl]-N-(pyridin-4-ylmethyl)acetamide

C18H22ClN5O3 — CID 95867607

IUPAC2-[(3S)-4-[3-(4-chloropyrazol-1-yl)propanoyl]morpholin-3-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(C[C@H]1COCCN1C(=O)CCn1cc(Cl)cn1)NCc1ccncc1
InChIInChI=1S/C18H22ClN5O3/c19-15-11-22-23(12-15)6-3-18(26)24-7-8-27-13-16(24)9-17(25)21-10-14-1-4-20-5-2-14/h1-2,4-5,11-12,16H,3,6-10,13H2,(H,21,25)/t16-/m0/s1
InChIKeyLBJOKUUSXNKOES-INIZCTEOSA-N
MW391.86 g/mol
LogP1.26
Rot. Bonds7

About 2-[(3S)-4-[3-(4-chloropyrazol-1-yl)propanoyl]morpholin-3-yl]-N-(pyridin-4-ylmethyl)acetamide

2-[(3S)-4-[3-(4-chloropyrazol-1-yl)propanoyl]morpholin-3-yl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 95867607) has the molecular formula C18H22ClN5O3 and a molecular weight of 391.86 g/mol. Its IUPAC name is 2-[(3S)-4-[3-(4-chloropyrazol-1-yl)propanoyl]morpholin-3-yl]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3S)-4-[3-(4-chloropyrazol-1-yl)propanoyl]morpholin-3-yl]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID95867607
Molecular FormulaC18H22ClN5O3
Molecular Weight391.86 g/mol
Exact Mass391.14
IUPAC Name2-[(3S)-4-[3-(4-chloropyrazol-1-yl)propanoyl]morpholin-3-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(C[C@H]1COCCN1C(=O)CCn1cc(Cl)cn1)NCc1ccncc1
InChIInChI=1S/C18H22ClN5O3/c19-15-11-22-23(12-15)6-3-18(26)24-7-8-27-13-16(24)9-17(25)21-10-14-1-4-20-5-2-14/h1-2,4-5,11-12,16H,3,6-10,13H2,(H,21,25)/t16-/m0/s1
InChIKeyLBJOKUUSXNKOES-INIZCTEOSA-N
XLogP1.26
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[3-(4-chloropyrazol-1-yl)propanoyl]morpholin-3-yl]-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[(3S)-4-[3-(4-chloropyrazol-1-yl)propanoyl]morpholin-3-yl]-N-(pyridin-4-ylmethyl)acetamide (CID 95867607) is 2-[(3S)-4-[3-(4-chloropyrazol-1-yl)propanoyl]morpholin-3-yl]-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[(3S)-4-[3-(4-chloropyrazol-1-yl)propanoyl]morpholin-3-yl]-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[(3S)-4-[3-(4-chloropyrazol-1-yl)propanoyl]morpholin-3-yl]-N-(pyridin-4-ylmethyl)acetamide is O=C(C[C@H]1COCCN1C(=O)CCn1cc(Cl)cn1)NCc1ccncc1.
What is the InChIKey of 2-[(3S)-4-[3-(4-chloropyrazol-1-yl)propanoyl]morpholin-3-yl]-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is LBJOKUUSXNKOES-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22ClN5O3/c19-15-11-22-23(12-15)6-3-18(26)24-7-8-27-13-16(24)9-17(25)21-10-14-1-4-20-5-2-14/h1-2,4-5,11-12,16H,3,6-10,13H2,(H,21,25)/t16-/m0/s1.
What are the key properties of 2-[(3S)-4-[3-(4-chloropyrazol-1-yl)propanoyl]morpholin-3-yl]-N-(pyridin-4-ylmethyl)acetamide?
2-[(3S)-4-[3-(4-chloropyrazol-1-yl)propanoyl]morpholin-3-yl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 391.86 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[3-(4-chloropyrazol-1-yl)propanoyl]morpholin-3-yl]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 95867607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).