N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide

C20H21ClN4O2 — CID 3241373

IUPACN-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESCc1cc(NC(=O)c2noc3c2CCCCC3)nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN4O2/c1-13-11-18(23-25(13)12-14-7-9-15(21)10-8-14)22-20(26)19-16-5-3-2-4-6-17(16)27-24-19/h7-11H,2-6,12H2,1H3,(H,22,23,26)
InChIKeyUDZVQSGWNMDOTD-UHFFFAOYSA-N
MW384.87 g/mol
LogP4.40
Rot. Bonds4

About N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide

N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (PubChem CID 3241373) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
PubChem CID3241373
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESCc1cc(NC(=O)c2noc3c2CCCCC3)nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN4O2/c1-13-11-18(23-25(13)12-14-7-9-15(21)10-8-14)22-20(26)19-16-5-3-2-4-6-17(16)27-24-19/h7-11H,2-6,12H2,1H3,(H,22,23,26)
InChIKeyUDZVQSGWNMDOTD-UHFFFAOYSA-N
XLogP4.40
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (CID 3241373) is N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is Cc1cc(NC(=O)c2noc3c2CCCCC3)nn1Cc1ccc(Cl)cc1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The InChIKey is UDZVQSGWNMDOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-13-11-18(23-25(13)12-14-7-9-15(21)10-8-14)22-20(26)19-16-5-3-2-4-6-17(16)27-24-19/h7-11H,2-6,12H2,1H3,(H,22,23,26).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide has a molecular weight of 384.87 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 3241373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).