3-cyclopropyl-1-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyrazole-5-carboxylic acid

C19H21Cl2N3O3 — CID 66976224

IUPAC3-cyclopropyl-1-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C2CC2)nn1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H21Cl2N3O3/c20-14-4-3-12(7-15(14)21)18-13(9-22-5-6-27-18)10-24-17(19(25)26)8-16(23-24)11-1-2-11/h3-4,7-8,11,13,18,22H,1-2,5-6,9-10H2,(H,25,26)/t13-,18-/m0/s1
InChIKeyNDCCVKZFQHWOTP-UGSOOPFHSA-N
MW410.30 g/mol
LogP3.74
Rot. Bonds5

About 3-cyclopropyl-1-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyrazole-5-carboxylic acid

3-cyclopropyl-1-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyrazole-5-carboxylic acid (PubChem CID 66976224) has the molecular formula C19H21Cl2N3O3 and a molecular weight of 410.30 g/mol. Its IUPAC name is 3-cyclopropyl-1-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-cyclopropyl-1-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyrazole-5-carboxylic acid
PubChem CID66976224
Molecular FormulaC19H21Cl2N3O3
Molecular Weight410.30 g/mol
Exact Mass409.10
IUPAC Name3-cyclopropyl-1-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C2CC2)nn1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H21Cl2N3O3/c20-14-4-3-12(7-15(14)21)18-13(9-22-5-6-27-18)10-24-17(19(25)26)8-16(23-24)11-1-2-11/h3-4,7-8,11,13,18,22H,1-2,5-6,9-10H2,(H,25,26)/t13-,18-/m0/s1
InChIKeyNDCCVKZFQHWOTP-UGSOOPFHSA-N
XLogP3.74
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
CID 77244075
(6S,7R)-7-(3,4-dichlorophenyl)-6-(indazol-1-ylmethyl)-1,4-oxazepane
CID 67123395
(6S)-7-(3,4-dichlorophenyl)-6-(methoxymethyl)-1,4-oxazepane
CID 67123276
methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate
CID 67123358
[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl-propan-2-ylcarbamic acid
CID 66974987
7-(3,4-dichlorophenyl)-6-(phenoxymethyl)-1,4-oxazepane
CID 67123313
N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride
CID 66975489
1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride
CID 66976464
[2-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] acetate
CID 77244146
N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]cyclopropanecarboxamide
CID 66975679
2,2-bis[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]acetic acid;hydrochloride
CID 66978414
5-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid
CID 66975790

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-cyclopropyl-1-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyrazole-5-carboxylic acid (CID 66976224) is 3-cyclopropyl-1-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-cyclopropyl-1-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-cyclopropyl-1-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyrazole-5-carboxylic acid is O=C(O)c1cc(C2CC2)nn1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-cyclopropyl-1-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyrazole-5-carboxylic acid?
The InChIKey is NDCCVKZFQHWOTP-UGSOOPFHSA-N. The full InChI is InChI=1S/C19H21Cl2N3O3/c20-14-4-3-12(7-15(14)21)18-13(9-22-5-6-27-18)10-24-17(19(25)26)8-16(23-24)11-1-2-11/h3-4,7-8,11,13,18,22H,1-2,5-6,9-10H2,(H,25,26)/t13-,18-/m0/s1.
What are the key properties of 3-cyclopropyl-1-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyrazole-5-carboxylic acid?
3-cyclopropyl-1-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyrazole-5-carboxylic acid has a molecular weight of 410.30 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 66976224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).