5-[(5-chloro-3-pyridinyl)oxymethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide

C20H22ClN5O3 — CID 42197389

IUPAC5-[(5-chloro-3-pyridinyl)oxymethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide
SMILESCN(Cc1n[nH]c2c1CCCCC2)C(=O)c1cc(COc2cncc(Cl)c2)on1
InChIInChI=1S/C20H22ClN5O3/c1-26(11-19-16-5-3-2-4-6-17(16)23-24-19)20(27)18-8-15(29-25-18)12-28-14-7-13(21)9-22-10-14/h7-10H,2-6,11-12H2,1H3,(H,23,24)
InChIKeyAHDZNFXVMPGAHO-UHFFFAOYSA-N
MW415.88 g/mol
LogP3.57
Rot. Bonds6

About 5-[(5-chloro-3-pyridinyl)oxymethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide

5-[(5-chloro-3-pyridinyl)oxymethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide (PubChem CID 42197389) has the molecular formula C20H22ClN5O3 and a molecular weight of 415.88 g/mol. Its IUPAC name is 5-[(5-chloro-3-pyridinyl)oxymethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[(5-chloro-3-pyridinyl)oxymethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide
PubChem CID42197389
Molecular FormulaC20H22ClN5O3
Molecular Weight415.88 g/mol
Exact Mass415.14
IUPAC Name5-[(5-chloro-3-pyridinyl)oxymethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide
SMILESCN(Cc1n[nH]c2c1CCCCC2)C(=O)c1cc(COc2cncc(Cl)c2)on1
InChIInChI=1S/C20H22ClN5O3/c1-26(11-19-16-5-3-2-4-6-17(16)23-24-19)20(27)18-8-15(29-25-18)12-28-14-7-13(21)9-22-10-14/h7-10H,2-6,11-12H2,1H3,(H,23,24)
InChIKeyAHDZNFXVMPGAHO-UHFFFAOYSA-N
XLogP3.57
TPSA97.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-3-pyridinyl)oxymethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[(5-chloro-3-pyridinyl)oxymethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide (CID 42197389) is 5-[(5-chloro-3-pyridinyl)oxymethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[(5-chloro-3-pyridinyl)oxymethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[(5-chloro-3-pyridinyl)oxymethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide is CN(Cc1n[nH]c2c1CCCCC2)C(=O)c1cc(COc2cncc(Cl)c2)on1.
What is the InChIKey of 5-[(5-chloro-3-pyridinyl)oxymethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is AHDZNFXVMPGAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3/c1-26(11-19-16-5-3-2-4-6-17(16)23-24-19)20(27)18-8-15(29-25-18)12-28-14-7-13(21)9-22-10-14/h7-10H,2-6,11-12H2,1H3,(H,23,24).
What are the key properties of 5-[(5-chloro-3-pyridinyl)oxymethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide?
5-[(5-chloro-3-pyridinyl)oxymethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 415.88 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-3-pyridinyl)oxymethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 42197389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).